Materials Data on Cr2B3 by Materials Project

doi:10.17188/1188537

Title: Materials Data on Cr2B3 by Materials Project

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Abstract

Cr2B3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.25–2.34 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.12–2.26 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Cr+4.50+ and three B3- atoms. There is two shorter (1.71 Å) and one longer (1.73 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Cr+4.50+ and three B3- atoms. Both B–B bond lengths are 1.77 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Cr+4.50+ and two equivalent B3- atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-12054

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; Cr2B3; B-Cr

OSTI Identifier:: 1188537

DOI:: https://doi.org/10.17188/1188537

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                    The Materials Project. Materials Data on Cr2B3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188537.

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                    The Materials Project. Materials Data on Cr2B3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188537

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                    The Materials Project. 2020.  
"Materials Data on Cr2B3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188537.  https://www.osti.gov/servlets/purl/1188537. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188537,

  title        = {Materials Data on Cr2B3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2B3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.25–2.34 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.12–2.26 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Cr+4.50+ and three B3- atoms. There is two shorter (1.71 Å) and one longer (1.73 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Cr+4.50+ and three B3- atoms. Both B–B bond lengths are 1.77 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Cr+4.50+ and two equivalent B3- atoms.},

  doi          = {10.17188/1188537},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188537

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