Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the monoclinic C2/c 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 CaS6 octahedra that share corners with two equivalent SnS4 tetrahedra and edges with two equivalent SnS4 trigonal pyramids. There are a spread of Ca–S bond distances ranging from 2.75–3.20 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 2.86–3.00 Å. In the third 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 2.72–3.03 Å. In the fourth 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 2.81–3.05 Å. In the fifth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two equivalent SnS4 tetrahedra and a cornercorner with one SnS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.79–2.99 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–2.94 Å. In the seventh 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 2.82–3.20 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share a cornercorner with one CaS6 octahedra, corners with two equivalent SnS5 trigonal bipyramids, and corners with two equivalent SnS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sn–S bond distances ranging from 2.41–3.04 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share a cornercorner with one SnS4 tetrahedra, corners with two equivalent SnS5 trigonal bipyramids, and an edgeedge with one CaS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–3.07 Å. In the third Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–3.07 Å. In the fourth 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 2.56–2.85 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 2.64–3.13 Å. In the sixth Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with three CaS6 octahedra and a cornercorner with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–76°. There are a spread of Sn–S bond distances ranging from 2.39–2.52 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share a cornercorner with one SCa3Sn tetrahedra and corners with two equivalent SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form corner-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SCa2Sn2 tetrahedra. In the fifth 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 2.15 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. The S–S bond length is 2.09 Å. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn trigonal pyramids that share corners with three equivalent SCa2Sn2 tetrahedra and an edgeedge with one SCa3Sn tetrahedra. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Ca2+ and two S2- atoms. 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 SCa2Sn2 trigonal pyramid and an edgeedge with one SCa3Sn trigonal pyramid. 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 2.10 Å. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Sn4+, and one S2- atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom.