Materials Data on K3B12H12Br by Materials Project

Abstract

K3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten H+0.83+ and two equivalent Br1- atoms. There are a spread of K–H bond distances ranging from 2.92–3.14 Å. Both K–Br bond lengths are 3.48 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent K1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent K1+ and one B1- atom. Br1- is bonded to six equivalent K1+ atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.