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Title: Materials Data on Cs3B12H12I by Materials Project

Abstract

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°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643710
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; Cs3B12H12I; B-Cs-H-I
OSTI Identifier:
1280348
DOI:
10.17188/1280348

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3B12H12I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280348.
Persson, Kristin, & Project, Materials. Materials Data on Cs3B12H12I by Materials Project. United States. doi:10.17188/1280348.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3B12H12I by Materials Project". United States. doi:10.17188/1280348. https://www.osti.gov/servlets/purl/1280348. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1280348,
title = {Materials Data on Cs3B12H12I by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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°.},
doi = {10.17188/1280348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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