Materials Data on Ca5Sn3S11 by Materials Project

Abstract

Ca5Sn3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first 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 2.88–3.11 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 2.82–3.17 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra and corners with six SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.78–3.04 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the fifth 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 2.76–3.15 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with four CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.37–2.52 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sn–S bond distances ranging from 2.37–2.48 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the fifth 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 sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of 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 edge and corner-sharing SCa3Sn tetrahedra. In the eighth 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 ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom.