Materials Data on Cs(BI)6 by Materials Project
Cs(BI)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are three shorter (4.03 Å) and three longer (4.06 Å) Cs–I bond lengths. In the second Cs site, Cs is bonded to twelve I atoms to form distorted edge-sharing CsI12 cuboctahedra. There are a spread of Cs–I bond distances ranging from 4.09–4.30 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five B and one I atom. There is two shorter (1.79 Å) and three longer (1.80 Å) B–B bond length. The B–I bond length is 2.19 Å. In the second B site, B is bonded in a distorted single-bond geometry to five B and one I atom. There is four shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. The B–I bond length is 2.18 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one I atom. Both B–B bond lengths are 1.80 Å. The B–I bond length is 2.18 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to five B and one I atom. Both B–B bond lengths are 1.80 Å. The B–I bond length is 2.19 Å. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Cs and one B atom. In the second I site, I is bonded in a distorted single-bond geometry to two Cs and one B atom. In the third I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one B atom. In the fourth I site, I is bonded in a distorted single-bond geometry to one Cs and one B atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1279925
- Report Number(s):
- mp-640353
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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