Materials Data on Cs(BCl)6 by Materials Project
Cs(BCl)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 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.66–4.09 Å. In the second Cs site, Cs is bonded to twelve Cl atoms to form distorted edge-sharing CsCl12 cuboctahedra. There are a spread of Cs–Cl bond distances ranging from 3.72–3.84 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. In the second B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.79 Å. In the third B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. In the fourth B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the second Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Cs and one B atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to two 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:
- 1275758
- Report Number(s):
- mp-570530
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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