Materials Data on Cs(BI)6 by Materials Project
Abstract
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.more »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-640353
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cs(BI)6; B-Cs-I
- OSTI Identifier:
- 1279925
- DOI:
- 10.17188/1279925
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on Cs(BI)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279925.
Persson, Kristin, & Project, Materials. Materials Data on Cs(BI)6 by Materials Project. United States. doi:10.17188/1279925.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on Cs(BI)6 by Materials Project". United States. doi:10.17188/1279925. https://www.osti.gov/servlets/purl/1279925. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1279925,
title = {Materials Data on Cs(BI)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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.},
doi = {10.17188/1279925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}