DOI: 10.17188/1311740
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen 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 2.72–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight S2- atoms to form distorted CaS8 hexagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS5 trigonal bipyramid, edges with four CaS7 pentagonal bipyramids, an edgeedge with one SnS4 tetrahedra, and a faceface with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–S bond distances ranging from 2.78–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, corners with two SnS4 trigonal pyramids, and edges with two CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.77–3.21 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, edges with three CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Ca–S bond distances ranging from 2.83–3.11 Å. In the fifth 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 2.74–2.86 Å. In the sixth 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 2.80–3.20 Å. In the seventh 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 2.73–3.31 Å. In the eighth 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 2.78–3.23 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, edges with two CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–S bond distances ranging from 2.73–3.38 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS4 trigonal pyramid. There are a spread of Ca–S bond distances ranging from 2.71–2.88 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, an edgeedge with one SnS6 octahedra, an edgeedge with one CaS7 pentagonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–S bond distances ranging from 2.79–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS8 hexagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.85–3.08 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.68–3.03 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, and edges with two CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.78–2.86 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–S bond distances ranging from 2.78–3.16 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, corners with two SnS5 trigonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–S bond distances ranging from 2.79–3.14 Å. In the seventeenth 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 2.75–3.19 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one CaS6 octahedra, a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 62–76°. There are a spread of Ca–S bond distances ranging from 2.82–2.96 Å. There are eighteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with two CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, and a cornercorner with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Sn–S bond distances ranging from 2.40–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, an edgeedge with one CaS7 pentagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sn–S bond distances ranging from 2.54–2.84 Å. In the fourth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS7 pentagonal bipyramids and corners with two CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.67 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 CaS7 pentagonal bipyramid, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–S bond distances ranging from 2.42–2.51 Å. In the seventh Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eighth 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 2.60–2.67 Å. In the ninth Sn4+ site, Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.85 Å. In the tenth Sn4+ site, Sn4+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 trigonal pyramids that share corners with two CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–77°. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. In the twelfth 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 2.45–2.65 Å. In the thirteenth 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 2.50–3.06 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share a cornercorner with one CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, and a faceface with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Sn–S bond distances ranging from 2.43–2.48 Å. In the fifteenth 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 2.39–2.60 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one CaS5 trigonal bipyramid, and an edgeedge with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.38–2.51 Å. In the seventeenth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one SnS4 tetrahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Sn–S bond distances ranging from 2.46–2.85 Å. In the eighteenth 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 2.50–2.75 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S b