Materials Data on Ca3Sn4S11 by Materials Project

Abstract

Ca3Sn4S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.27 Å. In the second Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ca–S bond distances ranging from 2.84–3.06 Å. In the third 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 2.75–3.11 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.51–2.98 Å. In the second Sn4+ site, Sn4+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–3.30 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS7 pentagonal bipyramids and an edgeedge with one SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.64 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–3.11 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of corner and edge-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the seventh 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 eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. In the tenth S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCaSn3 trigonal pyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two Ca2+ and three Sn4+ atoms.