Materials Data on Ca4Sn3S10 by Materials Project

Abstract

Ca4Sn3S10 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 2.81–3.38 Å. In the second 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 2.82–3.41 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two SnS6 octahedra, corners with six CaS6 octahedra, an edgeedge with one CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Ca–S bond distances ranging from 2.75–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two SnS6 octahedra, corners with six CaS6 octahedra, an edgeedge with one CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Ca–S bond distances ranging from 2.76–3.02 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Sn–S bond distances ranging from 2.59–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CaS6 octahedra, corners with five SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Sn–S bond distances ranging from 2.50–2.68 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CaS6 octahedra, corners with five SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Sn–S bond distances ranging from 2.51–2.66 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share a cornercorner with one SCa3Sn2 square pyramid, corners with three equivalent SCa3Sn2 trigonal bipyramids, corners with three equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn2 square pyramid. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with three equivalent SCa3Sn2 square pyramids, a cornercorner with one SCa3Sn2 trigonal bipyramid, corners with three equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn2 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded to three Ca2+ and two Sn4+ atoms to form distorted SCa3Sn2 square pyramids that share corners with four SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn2 trigonal bipyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the seventh S2- site, S2- is bonded to three Ca2+ and two Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn2 square pyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms.