Materials Data on Cs3B12H12I by Materials Project
Cs3B12H12I crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent I1- atoms to form a mixture of distorted corner and face-sharing CsH10I2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.24–3.51 Å. Both Cs–I bond lengths are 3.73 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 1.21 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 Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. I1- is bonded to six equivalent Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°.