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Title: Materials Data on BC5 by Materials Project

Abstract

BC5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. B3+ is bonded to four C+0.60- atoms to form BC4 tetrahedra that share corners with two equivalent BC4 tetrahedra and corners with ten equivalent CC4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.68 Å) B–C bond length. There are three inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded to one B3+ and three equivalent C+0.60- atoms to form distorted corner-sharing CBC3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.56 Å) C–C bond length. In the second C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with five equivalent BC4 tetrahedra and corners with seven equivalent CC4 tetrahedra. The C–C bond length is 1.53 Å. In the third C+0.60- site, C+0.60- is bonded to two equivalent B3+ and two equivalent C+0.60- atoms to form distorted corner-sharing CB2C2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1077743
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; BC5; B-C
OSTI Identifier:
1751697
DOI:
https://doi.org/10.17188/1751697

Citation Formats

The Materials Project. Materials Data on BC5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751697.
The Materials Project. Materials Data on BC5 by Materials Project. United States. doi:https://doi.org/10.17188/1751697
The Materials Project. 2020. "Materials Data on BC5 by Materials Project". United States. doi:https://doi.org/10.17188/1751697. https://www.osti.gov/servlets/purl/1751697. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751697,
title = {Materials Data on BC5 by Materials Project},
author = {The Materials Project},
abstractNote = {BC5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. B3+ is bonded to four C+0.60- atoms to form BC4 tetrahedra that share corners with two equivalent BC4 tetrahedra and corners with ten equivalent CC4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.68 Å) B–C bond length. There are three inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded to one B3+ and three equivalent C+0.60- atoms to form distorted corner-sharing CBC3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.56 Å) C–C bond length. In the second C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with five equivalent BC4 tetrahedra and corners with seven equivalent CC4 tetrahedra. The C–C bond length is 1.53 Å. In the third C+0.60- site, C+0.60- is bonded to two equivalent B3+ and two equivalent C+0.60- atoms to form distorted corner-sharing CB2C2 tetrahedra.},
doi = {10.17188/1751697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}