skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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 to seven B+0.60- atoms to form edge-sharing CuB7 pentagonal bipyramids. There are a spread of Cu–B bond distances ranging from 2.12–2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.14 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 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 1.70–1.86 Å. In the third 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 1.70–1.99 Å. In the fourth 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 bondmore » distances ranging from 1.77–1.80 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 1.69–1.91 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. The B–B bond length is 1.75 Å. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.71–1.82 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to one Cu3+ and four B+0.60- atoms. The B–B bond length is 1.76 Å. 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 1.64 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to one Cu3+ and five B+0.60- atoms.« less

Publication Date:
Other Number(s):
mp-1181765
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; CuB5; B-Cu
OSTI Identifier:
1656222
DOI:
https://doi.org/10.17188/1656222

Citation Formats

The Materials Project. Materials Data on CuB5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656222.
The Materials Project. Materials Data on CuB5 by Materials Project. United States. doi:https://doi.org/10.17188/1656222
The Materials Project. 2019. "Materials Data on CuB5 by Materials Project". United States. doi:https://doi.org/10.17188/1656222. https://www.osti.gov/servlets/purl/1656222. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1656222,
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 to seven B+0.60- atoms to form edge-sharing CuB7 pentagonal bipyramids. There are a spread of Cu–B bond distances ranging from 2.12–2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.14 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 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 1.70–1.86 Å. In the third 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 1.70–1.99 Å. In the fourth 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 1.77–1.80 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 1.69–1.91 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. The B–B bond length is 1.75 Å. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.71–1.82 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to one Cu3+ and four B+0.60- atoms. The B–B bond length is 1.76 Å. 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 1.64 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to one Cu3+ and five B+0.60- atoms.},
doi = {10.17188/1656222},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}