Materials Data on Ca4SnS6 by Materials Project
Ca4SnS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, corners with three equivalent CaS4 tetrahedra, corners with four equivalent CaS5 trigonal bipyramids, corners with four equivalent CaS4 trigonal pyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.71–3.14 Å. In the second Ca2+ site, Ca2+ is bonded to four S2- atoms to form CaS4 trigonal pyramids that share corners with two equivalent CaS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with seven CaS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.70–2.81 Å. In the third Ca2+ site, Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra, corners with seven CaS5 trigonal bipyramids, and corners with two equivalent CaS4 trigonal pyramids. There are a spread of Ca–S bond distances ranging from 2.71–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, corners with four equivalent CaS4 tetrahedra, corners with four equivalent CaS5 trigonal bipyramids, corners with three equivalent CaS4 trigonal pyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.71–3.10 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS4 tetrahedra, corners with two CaS5 trigonal bipyramids, corners with two equivalent CaS4 trigonal pyramids, and edges with two CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ atoms to form SCa4 tetrahedra that share corners with four equivalent SCa4 tetrahedra and corners with six SCa3Sn trigonal pyramids. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with six SCa4 tetrahedra, a cornercorner with one SCa3Sn trigonal pyramid, and an edgeedge with one SCa3Sn trigonal pyramid. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four Ca2+ atoms to form SCa4 tetrahedra that share corners with four equivalent SCa4 tetrahedra and corners with six SCa3Sn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with six SCa4 tetrahedra, a cornercorner with one SCa3Sn trigonal pyramid, and an edgeedge with one SCa3Sn trigonal pyramid.