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Title: Materials Data on Th(CrB3)2 by Materials Project

Abstract

ThCr2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of Th–B bond distances ranging from 2.83–2.98 Å. Cr4+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are two shorter (2.13 Å) and eight longer (2.23 Å) Cr–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr4+, and three B2- atoms. There is two shorter (1.76 Å) and one longer (1.85 Å) B–B bond length. In the second B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent Th4+, three equivalent Cr4+, and three B2- atoms. Both B–B bond lengths are 1.81 Å.

Authors:
Publication Date:
Other Number(s):
mp-9357
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; Th(CrB3)2; B-Cr-Th
OSTI Identifier:
1313154
DOI:
https://doi.org/10.17188/1313154

Citation Formats

The Materials Project. Materials Data on Th(CrB3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313154.
The Materials Project. Materials Data on Th(CrB3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1313154
The Materials Project. 2020. "Materials Data on Th(CrB3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1313154. https://www.osti.gov/servlets/purl/1313154. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1313154,
title = {Materials Data on Th(CrB3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ThCr2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of Th–B bond distances ranging from 2.83–2.98 Å. Cr4+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are two shorter (2.13 Å) and eight longer (2.23 Å) Cr–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr4+, and three B2- atoms. There is two shorter (1.76 Å) and one longer (1.85 Å) B–B bond length. In the second B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent Th4+, three equivalent Cr4+, and three B2- atoms. Both B–B bond lengths are 1.81 Å.},
doi = {10.17188/1313154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}