Materials Data on Rb3B12H12I by Materials Project

Abstract

Rb3B12H12I crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight H+0.83+ and two equivalent I1- atoms. There are four shorter (3.10 Å) and four longer (3.16 Å) Rb–H bond lengths. Both Rb–I bond lengths are 3.61 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 1.21 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 1.20 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 Rb1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. I1- is bonded to six equivalent Rb1+ atoms to form corner-sharing IRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.