DOI: 10.17188/1311737
title: Materials Data on Ca4Sn5S14 by Materials Project

description: Ca4Sn5S14 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.71–3.36 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.72–2.99 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.11 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.15 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–3.04 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted corner-sharing SnS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.39–2.63 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.61–3.02 Å. In the fourth Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share corners with two SnS5 trigonal bipyramids, corners with two equivalent SnS4 trigonal pyramids, and edges with two SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.71–2.89 Å. In the fifth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS5 trigonal bipyramid and a cornercorner with one SnS4 trigonal pyramid. There are a spread of Sn–S bond distances ranging from 2.44–2.96 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.13 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.14 Å. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted edge-sharing SCa3Sn trigonal pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the eighth S2- site, S2- is bonded to two Ca2+ and three Sn4+ atoms to form distorted SCa2Sn3 square pyramids that share an edgeedge with one SCa2Sn3 square pyramid and an edgeedge with one SCa3Sn trigonal pyramid. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. In the tenth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+ and one S2- atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms.