DOI: 10.17188/1311612
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS5 trigonal bipyramid, 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 50°. There are a spread of Ca–S bond distances ranging from 2.81–2.87 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 2.79–3.17 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two CaS6 octahedra, an edgeedge with one CaS6 pentagonal pyramid, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ca–S bond distances ranging from 2.78–3.01 Å. In the fourth 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 2.81–3.03 Å. In the fifth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two CaS6 octahedra, corners with two CaS6 pentagonal pyramids, a cornercorner with one SnS4 tetrahedra, an edgeedge with one SnS5 trigonal bipyramid, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ca–S bond distances ranging from 2.74–3.04 Å. In the sixth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS4 tetrahedra, an edgeedge with one CaS6 octahedra, an edgeedge with one CaS6 pentagonal pyramid, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ca–S bond distances ranging from 2.74–3.01 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.51 Å. In the eighth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two CaS6 octahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS6 octahedra, an edgeedge with one CaS6 pentagonal pyramid, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ca–S bond distances ranging from 2.80–3.00 Å. In the ninth 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 2.85–3.46 Å. There are nine inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 trigonal pyramids that share edges with two CaS6 octahedra and an edgeedge with one CaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.44–2.48 Å. In the second Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.52 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share an edgeedge with one CaS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.64 Å. In the fourth Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.42–2.55 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–2.74 Å. In the sixth 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, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS6 octahedra, and an edgeedge with one CaS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Sn–S bond distances ranging from 2.39–2.48 Å. In the seventh 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 CaS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, an edgeedge with one CaS6 pentagonal pyramid, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sn–S bond distances ranging from 2.41–3.03 Å. In the eighth Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.54–2.75 Å. In the ninth Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.41–2.58 Å. There are twenty-seven 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 trigonal pyramids. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sn4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn4+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the twentieth 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 twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the twenty-second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form edge-sharing SCa3Sn trigonal pyramids. In the twenty-third 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 2.08 Å. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms.