Materials Data on In14Sn5S26 by Materials Project

Abstract

In14Sn5S26 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of In–S bond distances ranging from 2.50–2.96 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of In–S bond distances ranging from 2.52–2.82 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 9–63°. There are a spread of In–S bond distances ranging from 2.58–3.03 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of In–S bond distances ranging from 2.60–2.74 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of In–S bond distances ranging from 2.58–2.76 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of In–S bond distances ranging from 2.53–2.81 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of In–S bond distances ranging from 2.51–3.00 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.50–2.89 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–S bond distances ranging from 2.55–2.83 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of In–S bond distances ranging from 2.54–2.76 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–S bond distances ranging from 2.56–2.73 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of In–S bond distances ranging from 2.61–2.76 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–S bond distances ranging from 2.56–2.76 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–3.05 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.85–3.12 Å. In the third Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.70–3.19 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–2.98 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Sn–S bond distances ranging from 2.91–3.29 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the third S2- site, S2- is bonded to five In3+ and one Sn2+ atom to form distorted edge-sharing SIn5Sn square pyramids. In the fourth S2- site, S2- is bonded to five In3+ atoms to form edge-sharing SIn5 square pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded to three In3+ and one Sn2+ atom to form SIn3Sn trigonal pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SIn3Sn trigonal pyramids, an edgeedge with one SIn5 square pyramid, and edges with two equivalent SInSn4 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two Sn2+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the fifteenth S2- site, S2- is bonded to five In3+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SInSn4 trigonal bipyramids, corners with two equivalent SIn3Sn trigonal pyramids, edges with three SIn5 square pyramids, and an edgeedge with one SIn3Sn trigonal pyramid. In the sixteenth S2- site, S2- is bonded to five In3+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SInSn4 trigonal bipyramids, and edges with three SIn5 square pyramids. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the twenty-first S2- site, S2- is bonded to one In3+ and four Sn2+ atoms to form distorted SInSn4 trigonal bipyramids that share corners with two equivalent SIn5 square pyramids, edges with two equivalent SInSn4 trigonal bipyramids, and edges with two equivalent SIn3Sn trigonal pyramids. In the twenty-second S2- site, S2- is bonded to one In3+ and four Sn2+ atoms to form distorted SInSn4 trigonal bipyramids that share corners with two equivalent SIn5 square pyramids and edges with two equivalent SInSn4 trigonal bipyramids. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two Sn2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and one Sn2+ atom.