DOI: 10.17188/1311585
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 square pyramids that share corners with two CaS6 octahedra, corners with three SnS5 trigonal bipyramids, corners with two equivalent SnS4 trigonal pyramids, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Ca–S bond distances ranging from 2.71–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two CaS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, edges with two CaS6 octahedra, edges with two equivalent SnS5 trigonal bipyramids, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Ca–S bond distances ranging from 2.75–2.96 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 2.77–3.28 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS6 pentagonal pyramid, a cornercorner with one CaS5 square pyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, an edgeedge with one CaS6 pentagonal pyramid, and edges with two SnS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ca–S bond distances ranging from 2.76–3.11 Å. In the fifth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS6 pentagonal pyramid, a cornercorner with one CaS5 square pyramid, corners with two SnS5 trigonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, an edgeedge with one CaS6 pentagonal pyramid, an edgeedge with one SnS5 trigonal bipyramid, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ca–S bond distances ranging from 2.73–3.08 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 trigonal pyramids that share corners with two equivalent CaS5 square pyramids, a cornercorner with one SnS5 trigonal bipyramid, edges with two CaS6 octahedra, and an edgeedge with one CaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.38–2.48 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS6 pentagonal pyramid, corners with two equivalent SnS5 trigonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS5 square pyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS6 octahedra, a cornercorner with one CaS6 pentagonal pyramid, corners with two equivalent CaS5 square pyramids, corners with two equivalent SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Sn–S bond distances ranging from 2.40–2.66 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share corners with two CaS6 octahedra, a cornercorner with one CaS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, corners with two equivalent SnS4 trigonal pyramids, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 33–79°. There are a spread of Sn–S bond distances ranging from 2.40–2.57 Å. In the fifth Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS5 square pyramid, corners with three SnS5 trigonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, and edges with two equivalent CaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sn–S bond distances ranging from 2.41–2.83 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with four SCa3Sn tetrahedra, corners with two equivalent SCa3Sn trigonal pyramids, and edges with three SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent SCa3Sn tetrahedra, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two SCa3Sn tetrahedra. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn trigonal pyramids. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom.