Materials Data on Cr6BC3 by Materials Project

doi:10.17188/1680316

Title: Materials Data on Cr6BC3 by Materials Project

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Abstract

Cr6BC3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to one B3- and four C4- atoms. The Cr–B bond length is 2.37 Å. There are two shorter (1.98 Å) and two longer (2.16 Å) Cr–C bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to two equivalent B3- and three C4- atoms. Both Cr–B bond lengths are 2.20 Å. There are two shorter (1.99 Å) and one longer (2.41 Å) Cr–C bond lengths. In the third Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–C bond length. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent B3- and two equivalent C4- atoms to form distorted corner-sharing CrB2C2 tetrahedra. Both Cr–B bond lengths are 2.06 Å. Both Cr–C bond lengths are 1.94 Å. B3- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form a mixturemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1226023

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; Cr6BC3; B-C-Cr

OSTI Identifier:: 1680316

DOI:: https://doi.org/10.17188/1680316

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                    The Materials Project. Materials Data on Cr6BC3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680316.

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                    The Materials Project. Materials Data on Cr6BC3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680316

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                    The Materials Project. 2020.  
"Materials Data on Cr6BC3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680316.  https://www.osti.gov/servlets/purl/1680316. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680316,

  title        = {Materials Data on Cr6BC3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr6BC3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to one B3- and four C4- atoms. The Cr–B bond length is 2.37 Å. There are two shorter (1.98 Å) and two longer (2.16 Å) Cr–C bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to two equivalent B3- and three C4- atoms. Both Cr–B bond lengths are 2.20 Å. There are two shorter (1.99 Å) and one longer (2.41 Å) Cr–C bond lengths. In the third Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–C bond length. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent B3- and two equivalent C4- atoms to form distorted corner-sharing CrB2C2 tetrahedra. Both Cr–B bond lengths are 2.06 Å. Both Cr–C bond lengths are 1.94 Å. B3- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. In the second C4- site, C4- is bonded in a 2-coordinate geometry to eight Cr+2.50+ atoms.},

  doi          = {10.17188/1680316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680316

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