Abstract
Na2.22Mn0.87In1.68(PO4)3, sodium manganese indium tris-(phosphate) (2.22/0.87/1.68), was obtained in the form of single crystals by a flux method and was structurally characterized by single-crystal X-ray diffraction. The compound belongs to the alluaudite structure type (space group C2/c) with general formula X(2)X(1)M(1)M(2)2(PO4)3. The X(2) and X(1) sites are partially occupied by sodium [occupancy 0.7676 (17) and 1/2] while the M(1) and M(2) sites are fully occupied within a mixed distribution of sodium/manganese(II) and manganese(II)/indium, respectively. The three-dimensional anionic framework is built up on the basis of M(2)2O10 dimers that share opposite edges with M(1)O6 octa-hedra, thus forming infinite chains extending parallel to [10]. The linkage between these chains is ensured by PO4 tetra-hedra through common vertices. The three-dimensional network thus constructed delimits two types of hexa-gonal channels, resulting from the catenation of M(2)2O10 dimers, M(1)O6 octa-hedra and PO4 tetra-hedra through edge- and corner-sharing. The channels are occupied by Na+ cations with coordination numbers of seven and eight.
Highlights
Na2.22Mn0.87In1.68(PO4)3, sodium manganese indium tris(phosphate) (2.22/0.87/ 1.68), was obtained in the form of single crystals by a flux method and was structurally characterized by single-crystal X-ray diffraction
The compound belongs to the alluaudite structure type with general formula X(2)X(1)M(1)M(2)2(PO4)3
The channels are occupied by Na+ cations with coordination numbers of seven and eight
Summary
Computer programs: KappaCCD Server Software (Nonius, 1997), HKL SCALEPACK and DENZO (Otwinovski & Minor, 1997), SIR92 (Altomare et al, 1993), SHELXL2018/ 3 (Sheldrick, 2015), ORTEP-3 for Windows and WinGX (Farrugia, 2012) and DIAMOND (Brandenburg, 1999). M2—O are those between the mean Na—O and Mn—O and the mean In—O and Mn—O bond lengths, respectively. We used EADP, EXYZ and SUMP constraints within SHELXL2018/3 (Sheldrick, 2015) for the mixed-occupied M1 [refined ratio Mn:Na = 0.5438 (14):0.4562 (14)] and M2 [refined ratio In:Mn = 0.8443 (5):0.1557 (5)] sites. This value was fixed at 0.5, and all other occupancies were refined to ensure electrical neutrality of the compound. The remaining maximum and minimum electron densities are located 0.74 Afrom P2 and 1.07 Afrom O24, respectively
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