Materials Data on Cs2Sn3(SbS5)2 by Materials Project

Abstract

Cs2Sn3(SbS5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.98 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share 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 2.42–3.00 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cs1+, one Sn4+, and one Sb3+ atom to form distorted corner-sharing SCs2SnSb trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Sn4+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn4+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms.