Materials Data on Cs3B6H12S4Br by Materials Project
Cs3B6H12S4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight H1+ and two equivalent Br1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.35 Å. There are one shorter (3.62 Å) and one longer (3.65 Å) Cs–Br bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to two equivalent H1+ and two S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–S bond lengths are 1.93 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.22 Å. Both B–S bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent B1- atoms. Br1- is bonded to six equivalent Cs1+ atoms to form face-sharing BrCs6 octahedra.