Materials Data on Ca3SnS5 by Materials Project

Abstract

Ca3SnS5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six 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 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–3.26 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–2.98 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.41 Å) and one longer (2.49 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.32 Å) and three longer (2.40 Å) Sn–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.65 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to six Ca2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms. In the sixth S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with three equivalent SCa3Sn tetrahedra, corners with six equivalent SCa3Sn trigonal pyramids, and edges with three equivalent SCa4Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with two equivalent SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, corners with two equivalent SCa3Sn trigonal pyramids, edges with two equivalent SCa4Sn trigonal bipyramids, and edges with three SCa3Sn trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with four equivalent SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, and corners with two SCa3Sn trigonal pyramids. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, corners with six SCa3Sn trigonal pyramids, and edges with two equivalent SCa4Sn trigonal bipyramids.