Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven 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 pentagonal pyramid, corners with two equivalent SnS4 tetrahedra, and an edgeedge with one CaS7 pentagonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.80–2.96 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 2.74–3.12 Å. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted edge-sharing CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.27 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.29 Å. In the fifth 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 2.76–3.34 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 2.77–3.25 Å. In the seventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent CaS6 pentagonal pyramids and edges with two equivalent SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.85–2.94 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–3.23 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 pentagonal pyramids and an edgeedge with one CaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.40–2.67 Å. In the third Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.72 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–3.25 Å. In the fifth 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 2.63–2.97 Å. In the sixth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–2.93 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form corner-sharing SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the fourth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with four SCa3Sn tetrahedra, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa2Sn2 trigonal pyramids. In the fifth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with three SCa3Sn tetrahedra, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa3Sn tetrahedra. In the sixth 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 seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the twelfth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share a cornercorner with one SCa3Sn tetrahedra, corners with two equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn tetrahedra. In the thirteenth 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 2.12 Å. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. The S–S bond length is 2.10 Å. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Ca2+ and two S2- atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the eighteenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with two equivalent SCa3Sn tetrahedra, corners with two SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn tetrahedra.