Materials Data on CuB5 by Materials Project

doi:10.17188/1656222

Title: Materials Data on CuB5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1181765

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:: 1656222

DOI:: https://doi.org/10.17188/1656222

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                    The Materials Project. Materials Data on CuB5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656222.

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                    The Materials Project. Materials Data on CuB5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656222

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1656222

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