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Title: Materials Data on Mg(B6C)2 by Materials Project

Abstract

B12C2Mg crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of twenty-four boron, metallic molecules and four Mg(B3C)2 clusters. In each Mg(B3C)2 cluster, Mg2+ is bonded in a 2-coordinate geometry to two equivalent C4- atoms. Both Mg–C bond lengths are 2.29 Å. There are two inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.65 Å. C4- is bonded in a 5-coordinate geometry to one Mg2+, three B+0.50+, and one C4- atom. The C–C bond length is 1.72 Å.

Authors:
Publication Date:
Other Number(s):
mp-568803
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; Mg(B6C)2; B-C-Mg
OSTI Identifier:
1274704
DOI:
https://doi.org/10.17188/1274704

Citation Formats

The Materials Project. Materials Data on Mg(B6C)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274704.
The Materials Project. Materials Data on Mg(B6C)2 by Materials Project. United States. doi:https://doi.org/10.17188/1274704
The Materials Project. 2020. "Materials Data on Mg(B6C)2 by Materials Project". United States. doi:https://doi.org/10.17188/1274704. https://www.osti.gov/servlets/purl/1274704. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274704,
title = {Materials Data on Mg(B6C)2 by Materials Project},
author = {The Materials Project},
abstractNote = {B12C2Mg crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of twenty-four boron, metallic molecules and four Mg(B3C)2 clusters. In each Mg(B3C)2 cluster, Mg2+ is bonded in a 2-coordinate geometry to two equivalent C4- atoms. Both Mg–C bond lengths are 2.29 Å. There are two inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.65 Å. C4- is bonded in a 5-coordinate geometry to one Mg2+, three B+0.50+, and one C4- atom. The C–C bond length is 1.72 Å.},
doi = {10.17188/1274704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}