Materials Data on Cs(BCl)6 by Materials Project
Abstract
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.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-570530
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cs(BCl)6; B-Cl-Cs
- OSTI Identifier:
- 1275758
- DOI:
- https://doi.org/10.17188/1275758
Citation Formats
The Materials Project. Materials Data on Cs(BCl)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275758.
The Materials Project. Materials Data on Cs(BCl)6 by Materials Project. United States. doi:https://doi.org/10.17188/1275758
The Materials Project. 2020.
"Materials Data on Cs(BCl)6 by Materials Project". United States. doi:https://doi.org/10.17188/1275758. https://www.osti.gov/servlets/purl/1275758. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275758,
title = {Materials Data on Cs(BCl)6 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1275758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}