Materials Data on CsBa2SnS4Cl by Materials Project

Abstract

CsBa2SnS4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.04 Å. There are one shorter (3.77 Å) and one longer (3.85 Å) Cs–Cl bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.82 Å. There are one shorter (3.25 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.30 Å. There are one shorter (3.25 Å) and one longer (3.83 Å) Ba–Cl bond lengths. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three Ba2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, three Ba2+, and one Sn4+ atom. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and four Ba2+ atoms.