Materials Data on Cs3B6H12Se4Br by Materials Project

Abstract

Cs3B6H12Se4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four equivalent H1+ and two equivalent Br1- atoms. There are two shorter (3.23 Å) and two longer (3.30 Å) Cs–H bond lengths. There are one shorter (3.67 Å) and one longer (3.72 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 Se2- atoms to form corner-sharing BH2Se2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–Se bond lengths are 2.07 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent Se2- atoms to form corner-sharing BH2Se2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–Se bond lengths are 2.07 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 one B1- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second Se2- site, Se2- 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.