Materials Data on Ca3Sn4S11 by Materials Project
Ca3Sn4S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.80–3.16 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 2.77–3.12 Å. In the third 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 2.87–3.06 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 2.77–3.24 Å. In the fifth 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 2.88–3.01 Å. In the sixth 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 2.79–3.29 Å. There are eight inequivalent Sn4+ sites. In the first 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 2.59–3.21 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share corners with three SnS6 octahedra and a cornercorner with one SnS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Sn–S bond distances ranging from 2.48–2.93 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share a cornercorner with one SnS4 trigonal pyramid and edges with two SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.50–3.02 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–2.80 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.47–2.82 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one SnS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.51–2.82 Å. In the seventh Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one SnS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sn–S bond distances ranging from 2.50–2.59 Å. In the eighth 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 2.48–3.04 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the second 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 2.11 Å. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and four Sn4+ atoms. In the fifth 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 sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the seventh 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 eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fifteenth 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 sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the seventeenth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted edge-sharing SCa2Sn2 trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom.