Ternary Indides Research Articles

Ab initio study of electronic structure, bonding and optical properties of ternary A2B2In (A = Ca, Eu and B = Pd, Pt) indides

Crystal structure, optical and electronic properties of metal rich intermetallic Ca2Pd2In, Ca2Pt2In, Eu2Pd2In and Eu2Pt2In compounds have been explored using density functional theory based orthogonalized linear combination of atomic orbitals (OLCAO) method and code. The local density approximation scheme has been employed to probe all the properties. The outcomes of the electronic structure revealed the conducting nature of ternary indides. Density of states plots of ternary indides exhibited an increased number of energy states moving from Ca2Pd2In, Ca2Pt2In, Eu2Pd2In to Eu2Pt2In at Fermi level which substantiate the metallic nature of these compounds. The localization index calculations reflected the highly delocalized states in the vicinity of Fermi level. The cationic behavior of Ca- and Eu-atoms and anionic character of Pd-, Pt-, In-atoms has been evaluated through the effective charge (Qα*) calculations. Bond order calculations indicated highest strength of Ca2Pt2In among the studied indides. Optical features in the form of complex dielectric function, optical conductivity and electron energy loss function have been thoroughly discoursed. Two eminent peaks in electron energy loss L(ω) spectra have been observed at 29.77 and 27.83 eV which are associated to the plasmonic resonance.

Magnetic properties and magnetic structures in R3Ni2In4 (R = Tb–Tm)

The R 3 Ni 2 In 4 (R = Tb–Tm) ternary indides have been investigated by X-ray and neutron powder diffraction as well as magnetometric measurements. The compounds crystallize in the hexagonal Lu 3 Co 2 In 4 -type structure (a lower-symmetry derivative of the ZrNiAl-type one). Er 3 Ni 2 In 4 has been found paramagnetic down to 1.6 K while all other samples order antiferromagnetically below 23.3 K (R = Tb), 9.7 K (R = Dy), 3.3 K (R = Ho) and 3.2 K (R = Tm). The magnetic unit cell in R 3 Ni 2 In 4 (R = Tb, Dy) is doubled along the c-axis with respect to the crystal one (propagation vector k → = [ 0,0 , 1 2 ] ). The magnetic moments lie in the basal plane and form a “triangular” magnetic structure as often found in geometrically frustrated antiferromagnets. The magnetic order in Ho 3 Ni 2 In 4 consists of two components: a commensurate one which is described above ( k → = [ 0,0 , 1 2 ] ) and an incommensurate one ( k → = [ 1 3 , 1 3 , k z ] where k z = 0.271 ( 11 ) at 1.6 K). The magnetic moments of the incommensurate component are inclined at a small angle with respect to the basal plane and form a non-collinear magnetic structure. The magnetic structure in Tm 3 Ni 2 In 4 is a commensurate one ( k → = [ 1 3 , 1 3 , 1 2 ] ) with magnetic moments within the basal plane forming a non-collinear “triangular” structure. A determination of magnetic structures is supported by detailed symmetry analysis. • R 3 Ni 2 In 4 (R = Tb–Tm), except Er 3 Ni 2 In 4 , are found antiferromagnetic at low temperatures. • Er 3 Ni 2 In 4 remains paramagnetic down to 1.6 K. • Only rare earth atoms carry magnetic moments. • In most cases the magnetic moments are confined to the basal plane. • “Triangular” magnetic structures, typical of geometrical frustration, are observed.

R8-xRu3In7+x, R3Ru1-xIn3, R39Ru12-xIn35, and R16Ru5In14 (R=La-Nd, Sm, Gd-Er, Lu) - New ternary indides with 2D intergrowth of CsCl- and AlB2-related slabs

Twelve rare-earth ruthenium indides were synthesized by a two-step reaction and their crystal structures were determined by single-crystal X-ray diffraction. R3Ru1-xIn3 (Pbam, oP28) and R16Ru5In14 (P2/m, mP35) crystallize with new structure types whereas R39Ru12-xIn35 (Pbam, oP172) and R8-xRu3In7+x (Pmma, oP36) present occupation variants of Nd39Ir10.98In36.02 and Y5Cu5Mg8 structures, respectively. The new indides are built of two different layers alternatively stacking along the shortest unit cell axis. The first layer is formed exclusively of rare-earth atoms while the second layer is built of ruthenium and indium thus displaying RIn and RRu fragments of CsCl type and RIn2 and RRu2 fragments of AlB2 type.

Shastry-Sutherland phase formation in magnetically frustrated Ce2Pd2In1-xSnx alloys

Abstract Taking profit that the ternary indides Ce2+ePd2-eIn form two branches of solid solutions allowing to access to ferromagnetic (FM, e > 0) or anti-ferromagnetic (AFM, e

ChemInform Abstract: Nd3Ge1.18In0.82 and Sm3Ge1.33In0.67 — New Ternary Indides with La3GeIn Type Structure.

AbstractThe new title compounds are prepared from the elements by arc‐melting and subsequent annealing at 870 K for 720 h.

Nd3Ge1.18In0.82 and Sm3Ge1.33In0.67 – New ternary indides with La3GeIn type structure

New indides, Nd3Ge1.18In0.82 and Sm3Ge1.33In0.67, were synthesized from the elements by arc-melting and subsequent annealing at 870 K. Single crystals were grown through special annealing procedures in sealed tantalum tubes in a resistance furnace. Both compounds were investigated on the basis of X-ray powder and single crystal data: La3GeIn type structure, Pearson code tI80, space group I4/mcm; a = 1200.1(1), c = 1562.8(1) pm, wR2 = 0.0781, 716 F2 values, 34 variables for Nd3Ge1.18In0.82 and a = 1184.7(2), c = 1537.0(3) pm, wR2 = 0.0305, 911 F2 values, 34 variables for Sm3Ge1.33In0.67. The crystal chemistry in Nd3Ge1.18In0.82 is discussed from a geometrical point of view and in terms of LMTO band structure calculations.

Rare-earth rich indides RE8CoIn3 (RE = Y, Dy–Tm, Lu)

New ternary indides RE8CoIn3 (RE = Y, Dy–Tm, Lu) have been prepared by arc-melting and subsequent annealing at T = 870 K. The crystal structures have been studied using X-ray powder diffraction. The RE8CoIn3 indides are isotypic with Pr8CoGa3, space group P63mc, Pearson code hP24: a = 10.3678(2), c = 7.0069(2) Å for Y8CoIn3; a = 10.3370(4), c = 6.9246(3) Å for Dy8CoIn3; a = 10.2856(2), c = 6.9030(2) Å for Ho8CoIn3; a = 10.2374(2), c = 6.8759(2) Å for Er8CoIn3; a = 10.1863(2), c = 6.8461(2) Å for Tm8CoIn3; a = 10.1168(4), c = 6.7977(4) Å for Lu8CoIn3. The coordination polyhedra of the RE atoms have 12-, 13- and 14-vertices. The polyhedron around the Co atom is an octahedron with one additional atom, and around the In atoms it is a strongly distorted trigonal prism with five additional atoms.

Synthesis, crystal structure and magnetic properties of the new ternary indides REPd2In4 (RE = La, Ce, Pr, Nd)

The rare-earth-palladium-indides REPd2In4 (RE = La, Ce, Pr, Nd) were prepared by arc-melting of the elements and subsequent annealing at 750 °C. The compounds crystallize in a new structure type, space group Pmc21, Z = 10, Pearson code oP70. The structures can be described as built of Pd-centered trigonal prisms condensed via common edges. A structural comparison between the new structures and the related isostoichiometric compounds is discussed. The magnetic and electrical transport behavior of the REPd2In4 phases was studied from room temperature down to 1.7 and 4.2 K, respectively. While LaPd2In4 is a weak diamagnet, CePd2In4, PrPd2In4, and NdPd2In4 exhibit Curie–Weiss paramagnetism and long-range magnetic ordering below 2.4, 2.1 and 5.0 K, respectively. All the compounds studied exhibit metallic character of their electrical conductivity.

Ce2Ru2In3 and Ce3Ru2In2: Site Exchange in Ternary Indides of a New Structure Type.

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Single Crystal Investigation of the Ternary Indides Ce2Pd4In5 and CePdIn4.

AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Ce 2Ru 2In 3 and Ce 3Ru 2In 2: Site exchange in ternary indides of a new structure type

Cerium ruthenium indides, Ce 2Ru 2In 3 and Ce 3Ru 2In 2, were synthesized from the pure elements by arc-melting. Both structures present a site exchange variant of a new structure type with different occupation of one crystallographic site: space group Pnma, Z = 4, oP28, with cell parameters a = 17.7054(4) Å, b = 4.7144(1) Å, c = 7.4072(1) Å for Ce 2Ru 2In 3, and a = 17.394(2) Å, b = 4.9073(6) Å, c = 7.669(1) Å for Ce 3Ru 2In 2 at room temperature. In the structures there are eight extremely short Ce–Ru contacts per unit cell: Ce1–Ru1 = 2.3225(8) Å, Ce1–Ru2 = 2.3681(8) Å in Ce 2Ru 2In 3, and Ce1–Ru1 = 2.2345(9) Å, Ce3–Ru2 = 2.2811(9) Å in Ce 3Ru 2In 2. Such contacts cause considerable distortion of coordination polyhedra of all atoms and reduce cell parameter a by 1 Å when compared to the parent NdRh 2Sn 4 structure.

Single crystal investigation of the ternary indides Ce 2Pd 4In 5 and CePdIn 4

The ternary indides Ce 2Pd 4In 5 and CePdIn 4 were synthesized by arc-melting of the elements and subsequent annealing at 870 K for 6 weeks. The crystal structures of the compounds were solved from the single crystal X-ray data. Ce 2Pd 4In 5 crystallizes in the new monoclinic structure (space group P2 1/ m, mP22), a = 9.5522(2) Å, b = 4.6144(1) Å, c = 10.5815(4) Å, β = 102.56°, V = 455.25(10) Å 3, Z = 2, R = 0.0302, w R 2 = 0.0906 for 2590 reflections. CePdIn 4 adopts the YNiAl 4 type structure (orthorhombic, Cmcm) a = 4.5351(9) Å, b = 16.856(5) Å, c = 7.3076(16) Å, V = 558.60(3) Å 3, Z = 4, R = 0.0349, w R 2 = 0.1075 for 420 reflections.

New Ternary Indides of Rare‐Earth Metals and Manganese with AlB2‐Type Structure.

AbstractFor Abstract see ChemInform Abstract in Full Text.

Magnetic and transport properties of ternary indides of type R2CoIn8 (R=Ce, Pr, and Dy)

We have synthesized and investigated the magnetic and transport properties of a series of compounds, R2CoIn8 (R=rare earth). Compounds form in single phase with a tetragonal structure (space group P4∕mmm, no. 162). The Ce compound shows heavy fermion behavior. The magnetic susceptibility of Pr2CoIn8 shows a marked deviation from the Curie–Weiss behavior at low temperatures, which is attributed to the crystalline electric field effects. Heat capacity and magnetization measurements show that Dy2CoIn8 undergoes a magnetic transition at 17K and a second transition near 5K, the latter of which may be due to spin reorientation. Magnetization of this compound shows two metamagnetic transitions approximately at 3.6T and 8.3T.

Ternary Indides REIrIn (RE = Ce, Sm, Gd–Ho), REIrIn2 (RE = La–Nd, Sm), and Yb2IrIn8

AbstractNew ternary indides REIrIn (RE = Ce, Sm, Gd–Ho), REIrIn2 (RE = La–Nd, Sm), and Yb2IrIn8 were synthesized from the elements in sealed tantalum tubes in a high‐frequency furnace. Single crystals were grown through special annealing procedures. Except PrIrIn2, all structures have been refined on the basis of single crystal X‐ray diffractometer data. The equiatomic indides RE IrIn (RE = Ce, Sm, Gd–Ho) crystallize with the hexagonal ZrNiAl type structure, space group $P{\bar 6}{\rm 2}m$. The iridium and indium atoms in REIrIn build up a three‐dimensional network in which the RE atoms fill distorted hexagonal channels. The indium atoms in the indium‐richer intermetallics REIrIn2 (RE = La–Nd, Sm) with orthorhombic MgCuAl2 type structure, space group Cmcm, form a three‐dimensional substructure of distorted corner‐sharing In4/4 tetrahedra. Together, these tetrahedra and the iridium atoms build up a three‐dimensional network in which the RE atoms fill distorted pentagonal channels. Yb2IrIn8 adopts the tetragonal Ho2CoGa8 structure, space group P4/mmm. Geometrical motifs of this structure are layers of YbIn12 cuboctahedra and stuffed IrIn8 cubes. The crystal chemistry and the Ir–In substructures of these intermetallics are discussed.

New ternary indides of rare-earth metals and manganese with AlB 2-type structure

A series of new REMn 0.67In 1.33 (RE = Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) compounds was synthesized. The crystal structure of YMn 0.94In 1.06, DyMn 0.58In 1.42 and ErMn 0.86–0.53In 1.14–1.47 was determined from powder X-ray data. These ternary compounds crystallize in the AlB 2-type structure (space group P6/ mmm) with the lattice parameters: a = 0.48419(2), c = 0.35398(3) nm for YMn 0.94In 1.06, a = 0.48508(3), c = 0.35001(3) nm for DyMn 0.58In 1.42, and a = 0.4832(1)–0.4840(2), c = 0.3451(4)–0.3462(3) nm for ErMn 0.86–0.53In 1.14–1.47. The other investigated compounds have the same type of crystal structure.

Single Crystal Investigation of CePd2In4 and CePt2In4 Compounds.

AbstractFor Abstract see ChemInform Abstract in Full Text.

Synthesis and structure of the scandium‐rich indides Sc5Ni2In4 and Sc5Rh2In4

AbstractThe ternary indides Sc5 Ni2 In4 and Sc5 Rh2 In4 were synthesized by arc‐melting of the elements and subsequent annealing. A structural investigation by X‐ray powder and single crystal diffraction revealed: Lu5 Ni2 In4 type, Pbam, a = 1716.3(2), b = 755.1(1), c = 335.22(5) pm, wR2 = 0.0721, 844 F2 values for Sc5 Ni2 In4, and a = 1754.3(3), b = 765.0(1), c = 332.97(6) pm, wR2 = 0.0363, 1107 F2 values for Sc5 Rh2 In4 with 36 variables per refinement. Both structures can be described as intergrowths of distorted AlB2‐ and CsCl‐related slabs, where the transition metal (T) atoms have a trigonal prismatic and the indium atoms a distorted square prismatic coordination. The shortest interatomic distances occur for ScT and TIn. The crystal chemistry and chemical bonding in these intermetallics are briefly discussed. © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:364–368, 2005; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20106

Ternary Indides RE10Rh9±xIn20 (RE = Y, Tb‐Tm, Lu) and YbRhIn2 ‐ Syntheses and Crystal Chemical Peculiarities

AbstractNew ternary indides RE10Rh9±xIn20 (RE = Y, Tb‐Tm, Lu) were synthesized from the elements by arc‐melting under argon and subsequent annealing in alumina or tantalum crucibles. YbRhIn2 was prepared in a sealed tantalum ampoule in an induction furnace. X‐ray powder and single crystal data for RE10Rh9+xIn20 revealed isotypy with the tetragonal Ho10Ni9In20 type structure, space group P4/nmm. A crystal of Tm10Rh9In20 shows the ideal composition: a = 1335.42(7), c = 921.26(6) pm, wR2 = 0.0524, 1460 F2 values and 62 variable parameters, while the RE10Rh9In20 indides with the lighter rare earth metals contain an additional rhodium site leading to a homogeneity range according to RE10Rh9±xIn20. This was manifested from X‐ray single crystal data for Y10Rh9.19(1)In20, Tb10Rh9.40(1)In20, Dy10Rh9.07(1)In20, Dy10Rh9.52(1)In20, Ho10Rh9.41(1)In20, and Er10Rh9.27(1)In20. On the other hand, defects were found for the Rh2 site of Lu10Rh8.87(1)In20. The crystal chemistry of the RE10Rh9In20 indides and the structurally related REPdIn2 indides with tetragonal HfNiGa2 structure is discussed. YbRhIn2 was synthesized in a sealed tantalum ampoule. It adopts the orthorhombic MgCuAl2 type structure: Cmcm, a = 418.24(6), b = 1024.0(2), c = 807.5(1) pm, wR2 = 0.0477, 292 F2 values and 16 variable parameters. The rhodium atoms fill distorted triangles of an orthorhombically distorted YbIn2 substructure.

Syntheses and Structures of RE10Ni9+xIn20 (RE = Tb, Dy) and YbNiIn2

AbstractThe ternary indides RE10Ni9+xIn20 (RE = Tb, Dy) were synthesized from the elements by arc‐melting under argon and subsequent annealing. YbNiIn2 was prepared in a sealed tantalum tube in a water‐cooled sample chamber of a high‐frequency furnace. X‐ray powder and single crystal data revealed isotypism with the tetragonal Ho10Ni9In20 type structure, space group P4/nmm for the RE10Ni9+xIn20 compounds: a = 1337.0(2), c = 909.5(2) pm, wR2 = 0.0527, 1795 F2 values, 65 variables for RE = Tb, and a = 1333.63(7), c = 907.2(1) pm, wR2 = 0.0590, 1346 F2 values, 65 variables for RE = Dy. Both indides show an additional nickel site (Ni4) with partial nickel occupancy leading to the refined compositions Tb10Ni9.34(2)In20 and Dy10Ni9.32(2)In20. YbNiIn2 adopts the orthorhombic MgCuAl2‐type structure: Cmcm, a = 430.67(9), b = 1033.0(2), c = 758.1(1) pm, wR2 = 0.0262, 424 F2 values and 16 variable parameters. The crystal chemistry of the RE10Ni9+xIn20 and RENiIn2 compounds is briefly discussed.