Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.35 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.39 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.16 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.35 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.85–3.43 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.37 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.90–3.36 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.49 Å) Sn–S bond lengths. 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 2.36–2.47 Å. In the third 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 2.35–2.48 Å. In the fourth 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 2.35–2.48 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.34–2.49 Å. In the sixth 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 2.35–2.47 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms.