Common Oxygen Atoms Research Articles

Electron Glass Phase with Resilient Zhang-Rice Singlets in LiCu_{3}O_{3}.

LiCu_{3}O_{3} is an antiferromagnetic mixed valence cuprate where trilayers of edge-sharing Cu(II)O (3d^{9}) are sandwiched in between planes of Cu(I) (3d^{10}) ions, with Li stochastically substituting Cu(II). Angle-resolved photoemission spectroscopy (ARPES) and density functional theory reveal two insulating electronic subsystems that are segregated in spite of sharing common oxygen atoms: a Cu d_{z^{2}}/O p_{z} derived valence band (VB) dispersing on the Cu(I) plane, and a Cu 3d_{x^{2}-y^{2}}/O 2p_{x,y} derived Zhang-Rice singlet (ZRS) band dispersing on the Cu(II)O planes. First-principle analysis shows the Li substitution to stabilize the insulating ground state, but only if antiferromagnetic correlations are present. Li further induces substitutional disorder and a 2D electron glass behavior in charge transport, reflected in a large 530meV Coulomb gap and a linear suppression of VB spectral weight at E_{F} that is observed by ARPES. Surprisingly, the disorder leaves the Cu(II)-derived ZRS largely unaffected. This indicates a local segregation of Li and Cu atoms onto the two separate corner-sharing Cu(II)O_{2} sub-lattices of the edge-sharing Cu(II)O planes, and highlights the ubiquitous resilience of the entangled two hole ZRS entity against impurity scattering.

Research progress of polyoxometalates photocatalyst for degradation of organic wastewater

Polyoxometalate (POM) is an eco-friendly solid acid. It is a polyatomic anion containing transition metal (group Ⅴ or group Ⅵ) oxyanions, which are connected by common oxygen atoms. In addition to the advantages of other photocatalysts, such as non-toxic, no secondary pollution, convenient, fast and efficient, it also has the characteristics of high oxygen rich surface, and because there are a large number of metal centers in its structure, it can show rapid reversible and multi electron redox transformation. Its band gap is narrow, and the spectral response range is wide. It has excellent photocatalytic degradation performance, and has been widely used in photocatalytic degradation of wastewater containing organic pollutants. In this paper, the types of polyoxometalates photocatalysts, the modification methods of polyoxometalates and the application of polyoxometalates and its compounds in the degradation of organic pollutants are reviewed. The prominent problems and corresponding solutions of polyoxometalates photocatalytic degradation technology at present are pointed out, and its future development direction is prospected.

Characterization of Structural Transition and Heterogeneity under Compression for Liquid Al2O3 Using Molecular Dynamics Simulation

We have performed a simulation of the structural transition and Structural Heterogeneity (SH) in liquid Al2O3 at 3500 K, in the range of 0–100 GPa. The results confirmed that the network structure of liquid alumina is built mainly from AlOx (x = 3, 4, 5, 6, 7) units, which are related to each other through the common oxygen atoms. The existence of separate AlO3-, AlO4-, AlO5-, AlO6- and AlO7- phases, where SH of the network structure can be sufficiently determined, besides, the existence of separate phases is clarified for SH in the liquid of Al2O3. In particular, at a pressure below 10 and beyond 20 GPa, AlOx units are uniformly distributed in the space and non-uniformly distributed in the range 10-20 GPa. Our study is expected to contribute to a simple way to determine the structural heterogeneity and diffusion coefficients of oxide systems. Doi: 10.28991/HIJ-2022-03-02-08 Full Text: PDF

Recovery of Ammonium Sulfate Solution by Regeneration of Loaded Clinoptilolite.

The zeolite clinoptilolite (CLI) is known to be a very good ion exchanger, as it consists of a three-dimensional structure formed of AlO4− and SiO4 tetrahedral, which are connected by a common oxygen atom. The micropores formed by this structure (with free diameters in the range of 0.40 nm and 0.72 nm) are fine enough to allow cations and water molecules to enter and be exchanged. CLI is a suitable, inexpensive, and globally available material for removing ammonium from highly-concentrated wastewater and is proven to be selective in ammonium uptake and regeneration since no effect of the provenance of the ammonium (matrix-free NH4Cl solution or sludge water) could be found. However, regeneration of the clinoptilolite is necessary to recover the adsorbed ammonium for further use and restore its capability for ion exchange. Within this work, the method by which clinoptilolite, loaded with ammonium (q = 8.1–16.6 mg/g) from different sludge waters and ammonium chloride solution, can be regenerated to yield a stoichiometric ammonium sulfate solution (ASS), that could be used, e.g., as a fertilizer, was investigated. A regeneration solution containing Na2SO4 (0.25 n(Na2SO4)/n(NH4+ads)) with a varying NaOH ratio (0–2.14 n(NaOH)/n(NH4+ads)) was tested. To obtain a high ammonium concentration in the eluate, a large mass fraction ω of 284 g/kg of CLI in the regeneration solution was applied. The effects of different ammonium loads, different origins of the ammonium, and residual moisture on the necessary components of the regeneration solution, in which an ASS is obtained within a contact time of 10 min at 22 °C, were studied. A stoichiometric ASS from CLI loaded up to a maximum of 13.5 mg/g was obtained with a mixture of 0.25 n(Na2SO4)/n(NH4+ads) together with 0.8–1.0 n(NaOH)/n(NH4+ads) for dry CLI, and 0.75 n(NaOH)/n(NH4+ads) for CLI with residual moisture.

XANES investigation of the influence of a coordinating atomic environment in biomimetic composite materials

In our work, the influence of the coordination environment of the Ca atom states in biomimetic mineralizing composite dental materials integrated with dental tissue was investigated. Biomimetic composites as well as natural dental tissue samples were investigated using synchrotron X-ray absorption near edge structure (XANES) spectroscopy. Energy structure studies revealed a number of important features related to the different type of calcium atom environment. the surface of nanocrystalline calcium carbonate-substituted hydroxyapatite (nano-cHAp) crystals in natural enamel and dentin involved in the formation of bonds with the organic matrix is more characterized by the coordination environment of the calcium atom corresponding to its location in the CaI position, i.e. bound through common oxygen atoms with PO4 tetrahedrons. At the same time, on the surface of nano-cHAp crystals in bioinspired dental materials, the calcium atom is more characteristically located in the CaII position, bound to the hydroxyl OH group. The detected features in the coordination atomic environment in nano-cHAp play a fundamental role for engineering a biomimetic dental composite of the natural organomineral interaction in the mineralized tissue.

High-pressure transformations of CaC2O5 - a full structural trend from double [CO3] triangles through the isolated group of [CO4] tetrahedra to framework and layered structures.

Over the past few years, the concept of carbonates, as the salts of MCO3 or composition with [CO3] triangles in the crystal structures, was sufficiently extended. In addition to carbonates, crystal structures with stoichiometry M3CO5, M2CO4 and MC2O5 were predicted and successfully synthesized. In the present study, based on density functional theory and crystal structure prediction algorithms, we found a novel structure of CaC2O5, namely Ca-pyrocarbonate with monoclinic symmetry Cc, which is one of the possible agents of the global carbon cycle. This structure is characterized by the isolated [C2O5] groups consisting of two [CO3] triangles connected through a common oxygen atom. The thermodynamic stability field of Ca-pyrocarbonate with respect to the decomposition reaction into calcium carbonate and carbon dioxide begins at a pressure of 10 GPa. As the pressure increases to 21 GPa, the structure of Ca-pyrocarbonate transforms into the recently synthesized tetragonal modification I4̄2d, in the structure of which carbon is in the sp3-hybridized state and [CO4] tetrahedra form isolated pyramidal [C4O10] anionic groups. At 59 GPa in the temperature range of 0-2500 K, CaC2O5-I4̄2d undergoes a phase transition to CaC2O5-Fdd2, with the framework structure of [CO4] tetrahedra. On further compression to about 80 GPa, the framework structure transforms into layered ones, C2 and Pc. In addition, we estimated the thermodynamic stability of CaC2O5 with respect to the minerals of the Earth's mantle. We found that CaC2O5 can coexist with bridgmanite up to pressures of 54 GPa at 300 K, where it reacts with the formation of a Ca-perovskite, magnesite, and solid CO2-V.

K(Na,K)Na2[Cu2(SO4)4]: a new highly porous anhydrous sulfate and evaluation of possible ion migration pathways

Alkali copper sulfates form a rapidly developing family of inorganics. Herein, we report synthesis and crystal structure, and evaluate possible ion migration pathways for a novel Na-K-Cu anhydrous sulfate, K(Na,K)Na2[Cu2(SO4)4]. The CuO7 and SO4 polyhedra share common vertices and edges to form [Cu2(SO4)4]4− wide ribbons, which link to each other via common oxygen atoms forming the host part of the structure. Four guest alkali sites are occupied by solely K+, mixture of K+ and Na+, and solely Na+, which agrees well with the size of the cavities. The crystal structure of K(Na,K)Na2[Cu2(SO4)4] contains two symmetry-independent Cu sites with [4+1+(2)] coordination environments. The overall coordination polyhedra of Cu2+ can be considered as `octahedra with one split vertex'. A similar coordination mode was observed also in some other multinary copper sulfates, mostly of the mineral world. These coordination modes were reviewed and five types of CuO7 polyhedra are identified. CuO7 polyhedra are almost restricted to copper sulfates and phosphates. It was found that a larger amount of the smaller SO4 2− and PO4 3− anions can cluster around a single Cu2+ cation; in addition, for such relatively small anions, both mono (κ1) and bidentate (κ2) coordination modes to the Cu2+ are possible. The correlation between crystallographic characteristics and bond valence energies showed that the new copper sulfate framework, [Cu2(SO4)4]4−, contains one interconnected path suitable for Na+ mobility at tolerable activation energies and that K(Na,K)Na2[Cu2(SO4)4] can be considered as a potential candidate for novel Na-ion conductors.

Raman and XANES Spectroscopic Study of the Influence of Coordination Atomic and Molecular Environments in Biomimetic Composite Materials Integrated with Dental Tissue.

In this work, for the first time, the influence of the coordination environment as well as Ca and P atomic states on biomimetic composites integrated with dental tissue was investigated. Bioinspired dental composites were synthesised based on nanocrystalline calcium carbonate-substituted hydroxyapatite (nano-cHAp) obtained from a biogenic source and a set of polar amino acids that modelled the organic matrix. Biomimetic composites, as well as natural dental tissue samples, were investigated using Raman spectromicroscopy and synchrotron X-ray absorption near edge structure (XANES) spectroscopy. Molecular structure and energy structure studies revealed several important features related to the different calcium atomic environments. It was shown that biomimetic composites created in order to reproduce the physicochemical properties of dental tissue provide good imitation of molecular and electron energetic properties, including the carbonate anion CO32− and the atomic Ca/P ratio in nanocrystals. The features of the molecular structure of biomimetic composites are inherited from the nano-cHAp (to a greater extent) and the amino acid cocktail used for their creation, and are caused by the ratio between the mineral and organic components, which is similar to the composition of natural enamel and dentine. In this case, violation of the nano-cHAp stoichiometry, which is the mineral basis of the natural and bioinspired composites, as well as the inclusion of different molecular groups in the nano-cHAp lattice, do not affect the coordination environment of phosphorus atoms. The differences observed in the molecular and electron energetic structures of the natural enamel and dentine and the imitation of their properties by biomimetic materials are caused by rearrangement in the local environment of the calcium atoms in the HAp crystal lattice. The surface of the nano-cHAp crystals in the natural enamel and dentine involved in the formation of bonds with the organic matrix is characterised by the coordination environment of the calcium atom, corresponding to its location in the CaI position—that is, bound through common oxygen atoms with PO4 tetrahedrons. At the same time, on the surface of nano-cHAp crystals in bioinspired dental materials, the calcium atom is characteristically located in the CaII position, bound to the hydroxyl OH group. The features detected in the atomic and molecular coordination environment in nano-cHAp play a fundamental role in recreating a biomimetic dental composite of the natural organomineral interaction in mineralised tissue and will help to find an optimal way to integrate the dental biocomposite with natural tissue.

Triple-Vertex Linkage of (BO4 )-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B3 O(SO4 )4 (SO4 H)

Borosulfates are classified as silicate analogue materials. The number of crystallographically characterized compounds is still limited, whereas the structural diversity is already impressive. The anionic substructures of borosulfates exhibit vertex‐connected (BO4)‐ and (SO4)‐tetrahedra, whereas bridging between two (SO4)‐ or even between two (BO4)‐tetrahedra is scarce. The herein presented compound Sr[B3O(SO4)4(SO4H)] is the first borosulfate with a triple‐vertex linkage of three (BO4) tetrahedra via one common oxygen atom. DFT calculations complement the experimental studies. Bader charges (calculated for all atoms) as well as charge‐density calculations give hint to the electron distribution within the anionic substructure and density‐of‐states calculations support the interpretation of the bonding situation.

The Coordination Polymer Cr(en)2As2VO7 Consisting of Alternating VO4 Tetrahedra and As2O5 Handles Decorated by Cr3+ Centered Complexes

AbstractThe new coordination polymer Cr(en)2As2VO7 (en=ethylenediamine) was synthesized under solvothermal conditions as deep red crystals. In the crystal structure VO4 tetrahedra and As2O5 handles formed by corner‐sharing of two AsO3 pyramidal units are joined by common oxygen atoms into an undulated chain that is directed along the crystallographic b‐axis. The chain is decorated by [Cr(en)2]3+ complexes with the Cr3+ cation having bonds to two terminal O2− anions of the As2O5 moiety thus generating a CrN4O2 octahedron, which displays a cis‐configuration. The connection mode between Cr3+ and As2O5 leads to formation of a six‐membered CrAs2O3 ring. The chains are arranged in a layer‐like fashion in the (001) plane and these layers are stacked along [001]. A large number of N−H⋅⋅⋅O and C−H⋅⋅⋅O hydrogen bonds generate a three dimensional network. A Hirshfeld surface analysis was performed for visualizing the extended interchain interactions. The hydrogen bonding interactions are clearly detected in the IR spectrum. The UV‐Vis spectrum shows an absorption at 2.3 eV which is in agreement with the red color of the sample.

Atomic Structure and Morphology of Fumed Silica

The comparative analysis of atomic structure and morphology of fumed silica nanoparticles prepared under different synthesis conditions are studied using TEM, FTIR, quantum chemistry, and low-temperature nitrogen adsorption methods. It was determined that the structure of amorphous silica nanoparticles is formed by branched chain-like clusters of the length of 0.6-2.4 nm that correspond to proto-particles or nuclei of nanoparticles. A linear part of the smallest clusters is consisted of two tetrahedra SiO4 with common oxygen atom and oppositely directed vertices. The inter-tetrahedral average angle of Si ‒ O ‒ Si bonds is about 180˚. It is shown that textural porosity of fumed silica powder depends on the initial degree of aggregation of nanoparticles. The average mesopores (1 nm < R < 25 nm) volume is in the rage of 0.26-0.60 cm3∙g-1 for materials pretreated at different temperatures. It is found out that the mean mesopores radius decreases from 34 nm to 10 nm with decreasing average size of silica nanoparticles. The micropores (R < 1 nm) contribution to the total pore volumes is small for all materials (0.003-0.029 cm3∙g-1).

The structural phase-transition pathway under compression and dynamic properties in liquid GeO2

We perform a simulation of the structural phase-transition pathway under compression and dynamic properties in liquid germania (GeO2). The structure of liquid GeO2 is clarified through the pair radial distribution function (PRDF), distribution of GeO[Formula: see text] [Formula: see text] units, bond angle and length distribution, and three-dimensional (3D) visualization. The result shows that the structure of liquid GeO2 is built by GeO4, GeO5 and GeO[Formula: see text]units, which are linked to each other via common oxygen atoms. The GeO[Formula: see text] units lead to form into the separate GeO4-, GeO5- and GeO6-phases. The existence of separate phases is evidence of dynamical heterogeneity (DH) in liquid GeO2. The atoms in GeO5-phase are more mobile compared to other ones. The variation of the self-diffusions of Ge and O atoms under pressure is examined via the characteristics of separate GeO4-, GeO5- and GeO6-phases. We found that under compression, there is diffusion anomaly in liquid GeO2. This is suggested to be related to the very high mobility of Ge and O atoms in the GeO5-phase compared to GeO4- and GeO6-phase.

The structural transition under compression and correlation between structural and dynamical heterogeneity for liquid Al2O3

This study reported a simulation of structural transition and correlation between structural and dynamical heterogeneity (DH) for liquid Al2O3. Structural characteristics of liquid Al2O3 were clarified through the pair radial distribution functions, the distribution of [Formula: see text] and [Formula: see text] ([Formula: see text], 4, 5, 6; [Formula: see text], 2, 3) basic structural units, angle and bond length distribution and 3D visualization. Simulation results revealed that network structure of liquid Al2O3 is built mainly by AlO3, AlO4, AlO5 and AlO6 units that are linked to each other through common oxygen atoms. We found the existence of separate AlO4-, AlO5- and AlO6-phases where the mobility of atoms can be determined. The atoms in AlO4-phase are more mobile than the ones in AlO5- and AlO6-phases. The existence of separate phases is evidence of DH in liquid Al2O3. Moreover, the self-diffusion of Al and O atoms was also discussed via characteristics of separate AlO4-, AlO5- and AlO6-phases.

(K,Na)2[AsB6O12]2[B3O3(OH)3], a New Microporous Material, and Its Comparison to Teruggite

Single crystals of the novel boroarsenate (K,Na)2[As2B12O24][B3O3(OH)3] (I) were obtained using the borax flux method. The crystal structure of I was found to be triclinic, P-1, a = 8.414(5), b = 10.173(6), c = 15.90(1) Å, α = 79.56(1), β = 78.68(1), γ = 70.91(1), V = 1251(1) Å3, Z = 2. The crystal structure of I is based upon the novel [AsB6O12]− microporous boroarsenate framework formed by B and As coordination polyhedra. This framework can be subdivided into borate units that are interlinked by AsO4 tetrahedra. In the case of I, the borate substructure is a chain consisting of triborate rings, ☐2Δ, formed by two (BO3) triangles and one (BO4) tetrahedron connected through shared common oxygen atoms. The chains are extended along [0 1 ¯ 1] and are interlinked by (AsO4) tetrahedra in the [011] direction. As a result, the framework has large channels parallel to [100], having an effective diameter of 4.2 × 5.6 Å2. The channels contain occluded electroneutral ring triborate complexes, [B3O3(OH)3]0, formed by three (BO2(OH−))− triangles sharing common O atoms, as well as K+ and Na+ cations. The triborate [B3O3(OH)3]0 units correspond to similar clusters found in the crystal structure of the α-form of metaboric acid, HBO2. According to information-based complexity calculations, the crystal structure of I should be described as complex, with IG = 5.781 bits/atom and IG,total = 625.950 bits/cell. Teruggite, Ca4Mg[B6As(OH)6O11]2(H2O)14, the only known boroarsenate of natural origin, has almost twice as much information per unit cell, with IG,total = 1201.992 bits/cell. The observed difference in structural complexity between I and teruggite is the consequence of their chemistry (hydration state) and different formation conditions.

Proton Acidity and Proton Mobility in ECR-40, a Silicoaluminophosphate that Violates Löwenstein's Rule.

The silicoaluminophosphate zeotype ECR‐40 contains linkages of AlO4 tetrahedra via a common oxygen atom, thereby violating the famous “Löwenstein's rule”. In this work, a combination of static density functional theory (DFT) calculations and DFT‐based ab‐initio molecular dynamics (AIMD) simulations were employed to study the acidity and mobility of protons associated with such unusual linkages. It was found that the Al‐O‐Al linkages are preferentially protonated, as deprotonation causes a local accumulation of negative charge. The protons at these linkages possess a somewhat lower Brønsted acidity than those at Si‐O‐Al links. AIMD simulations for fully hydrated ECR‐40 predicted a partial deprotonation of the Al‐O‐Al linkages, whereas Si‐O‐Al linkages were fully deprotonated. Frequently, a coordination of water molecules to framework Al atoms was observed in the vicinity of the Al‐O‐Al links. Hence, these linkages appear prone to break upon dehydration, potentially explaining why Löwenstein's rule is mostly obeyed in materials formed in aqueous media.

Structure and dynamical heterogeneity in GeO2 liquid: a new approach

We used molecular dynamics (MD) simulation to clarify the structure and dynamics in GeO2 liquid. MD models consisting of 5499 atoms were constructed in the range of temperature from 2000 K to 4500 K and at ambient pressure. The structure of GeO2 liquid is built mainly by GeO4 basic structural units that are linked to each other through common oxygen atoms to form a tetrahedral network. The dynamic heterogeneity (DH) is investigated by calculating the link-cluster function f lc (r , t ) and init-bond function f ib (t ). The link-cluster function for sets of random, mobile and immobile atoms at low temperature is different. This is evidence of DH in GeO2 liquid. Diffusion mechanism in GeO2 liquid is via bond-breaking mechanism that relates to the init-bond function. The bond breaking and new bond forming in GeO2 liquid are realized via exchange of coordinated atoms. The existence of separate fast regions (places of the high mobility atoms) and slow regions (places of the low mobility atoms) is the origin of DH.

Crystal Growth and Structure Determination of Pigment Orange 82

The crystal structure of the important industrial orange pigment PO82, major part of the BASF Colors & Effects® product Sicopal® Orange K/L 2430, was solved from combined X‐ray single crystal, X‐ray and neutron powder diffraction, 119Sn Mössbauer spectroscopy, transmission electron microscopy, electron diffraction, and chemical analyses. The structure contains Keggin type clusters composed of four [M3O13] trimers consisting each of three MO6 octahedra that share edges and one common oxygen atom connecting the trimers to the central ZnO4 tetrahedron. The octahedrally coordinated metal atom position is mixed occupied by Ti4+, Sn4+, and Zn2+. Adjacent Keggin clusters share vertices and are further interconnected to four ZnO4 tetrahedra. This framework of interconnected MO6 octahedra and ZnO4 tetrahedra contains channels along [110], in which the Sn2+ cations are located.

Molecular dynamics simulation of structural transformation in SiO2 glass under densification

Molecular dynamics simulation of silica glass has been carried out to investigate the structural transformation in high-pressure densification. The fractions of SiOx (x = 4, 5, and 6) structural units change with the change of density. We found that only corner-sharing bond (one common oxygen atom) appears in the SiO4-SiO4 connectivity, whereas both of corner- and edge-sharing (two common oxygen atom) bonds appear in the SiO5-SiO5 connectivity and three types (corner-, edge- and face- (three common oxygen atom)) of sharing bonds appear in the SiO6-SiO6 connectivity. The first peak splitting of the pair radial distribution function (RDF) GSi-Si(r) is caused by Si atoms linked together via edge- and face-sharing bonds. The new second peak of the pair RDF GO-O(r) at the high density originates from oxygen atoms of the edge-sharing bonds. Void analysis indicated that a significant number of O-voids, in which void contacted with four oxygen atoms, exist in the samples. The biggest voids belong to these O-voids. The volume of O-voids changes slightly whereas one of total voids decreases quickly with increasing density. We also found that the density of each SiOx unit type change under high-pressure densification and the density of silica glass can be expressed via the fraction and partial density of SiOx units. Oxygen atoms in the form of hexagonal close packed (hcp) structure are found in the sample of 3.96 g.cm−3. Both of oxygen hcp and faced centered cubic (fcc) clusters are found in the sample with the density above 3.96 g.cm−3.

Open-framework sodium uranyl selenate and sodium uranyl sulfate with protonated morpholino-N-acetic acid

AbstractThe reaction of sodium N-morpholine acetate with selenic and sulfuric acid and uranyl nitrate results in the formation of two novel open-framework compounds, |Na(Hmfa)|[(UO2)2(SeO4)3(H2O)](H2O)2(NaUSe) and [Na2(SO3OH)(Hmfa)]|(UO2)(SO4)2| (NaUS), respectively. Despite identical synthetic procedures, sulfate structure dramatically differs from selenate compound. Their common feature is an open-framework featuring two-dimensional system of channels occupied by protonated morpholino-N-acetic acid species. Coordination of Na atoms is different. InNaUSe, [(UO2)2(SeO4)3(H2O)]2−layers are pillared by {Na2O8(H2O)2(Hmfa)2} complexes to form a microporous framework. InNaUS, UO7and SO4polyhedra of [(UO2)(SO4)2]2−chains share common oxygen atoms with Na-centered tetrameric complexes providing a three-dimensional integrity of the structure. Both of the compounds are characterized by IR spectroscopy.

O2Pb3]2(BO3)Br: An Oxidoborate Oxide Bromide with the ∞1[O2Pb3] Double Chains Based on Edge‐sharing OPb4 Tetrahedra

Through extensive research on the PbO / PbBr2 / B2O3 system, a new single crystal of yellow lead‐containing oxyborate bromine, [O2Pb3]2(BO3)Br, was grown from the melt. It crystallizes in the centrosymmetric space group Cmcm (no. 63) of the orthorhombic system with the following unit cell dimensions: a = 9.5748(8) Å, b = 20.841(2) Å, c = 5.7696(5) Å, and Z = 4. The whole structure is characterized by an infinite one‐dimensional (1D) ∞1[O2Pb3] double chain, which is based on the OPb4 oxocentered tetrahedra and considered as the derivative of the continuous sheet of OPb4 tetrahedra from the tetragonal modification of α‐PbO. The 1D ∞1[O2Pb3] double chains are further bridged by the BO3 units through common oxygen atoms to form two‐dimensional (2D) ∞1[[(O2Pb3)(BO3)] layers, with Br atoms situated between the layers. IR spectroscopy, UV/Vis/NIR diffuse reflectance spectroscopy, and thermal analysis were also performed on the reported material.