Materials Data on Ca2Sn3S8 by Materials Project

Abstract

Ca2Sn3S8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.76–3.29 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 2.77–3.28 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 2.87–3.06 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 2.87–3.02 Å. There are six inequivalent Sn4+ sites. In the first 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 2.38–2.88 Å. In the second 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 2.38–2.90 Å. In the third 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 2.36–2.93 Å. 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 2.36–2.93 Å. In the fifth Sn4+ site, Sn4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.79 Å. In the sixth Sn4+ site, Sn4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.76 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. 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 in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms.