Materials Data on CaSn5S11 by Materials Project

Abstract

CaSn5S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.24 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Sn–S bond distances ranging from 2.50–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Sn–S bond distances ranging from 2.56–2.68 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Sn–S bond distances ranging from 2.47–2.77 Å. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sn–S bond distances ranging from 2.52–2.67 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Sn–S bond distances ranging from 2.49–2.92 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Ca2+ and three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a T-shaped geometry to three Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.