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Title: Materials Data on CuB5 by Materials Project

Abstract

CuB5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 7-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.63 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.02–2.73 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.75–1.99 Å. In the third B+0.60- site, B+0.60- is bonded to one Cu3+ and six B+0.60- atoms to form distorted corner-sharing BCuB6 pentagonal bipyramids. There are a spread of B–B bond distances ranging from 1.69–1.94 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spreadmore » of B–B bond distances ranging from 1.78–1.84 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.77–2.01 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.75 Å) and one longer (2.02 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.67–1.91 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.86 Å) and one longer (1.98 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. The B–B bond length is 1.82 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to two equivalent Cu3+ and six B+0.60- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201287
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; CuB5; B-Cu
OSTI Identifier:
1708337
DOI:
https://doi.org/10.17188/1708337

Citation Formats

The Materials Project. Materials Data on CuB5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708337.
The Materials Project. Materials Data on CuB5 by Materials Project. United States. doi:https://doi.org/10.17188/1708337
The Materials Project. 2019. "Materials Data on CuB5 by Materials Project". United States. doi:https://doi.org/10.17188/1708337. https://www.osti.gov/servlets/purl/1708337. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708337,
title = {Materials Data on CuB5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuB5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 7-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.63 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to seven B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.02–2.73 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.75–1.99 Å. In the third B+0.60- site, B+0.60- is bonded to one Cu3+ and six B+0.60- atoms to form distorted corner-sharing BCuB6 pentagonal bipyramids. There are a spread of B–B bond distances ranging from 1.69–1.94 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.77–2.01 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.75 Å) and one longer (2.02 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.67–1.91 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There is one shorter (1.86 Å) and one longer (1.98 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. The B–B bond length is 1.82 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to two equivalent Cu3+ and six B+0.60- atoms.},
doi = {10.17188/1708337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}