Materials Data on Cr7C3 by Materials Project

doi:10.17188/1741908

Title: Materials Data on Cr7C3 by Materials Project

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Abstract

Cr7C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are eight inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent C atoms. All Cr–C bond lengths are 2.06 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to two C atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Cr–C bond lengths. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent C atoms. There are one shorter (2.00 Å) and two longer (2.04 Å) Cr–C bond lengths. In the fourth Cr site, Cr is bonded in a distorted trigonal planar geometry to three C atoms. There are one shorter (1.98 Å) and two longer (2.03 Å) Cr–C bond lengths. In the fifth Cr site, Cr is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Cr–C bond distances ranging from 2.01–2.05 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent C atoms. Both Cr–C bond lengths are 2.06 Å. In the seventh Cr site, Cr is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1196316

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; Cr7C3; C-Cr

OSTI Identifier:: 1741908

DOI:: https://doi.org/10.17188/1741908

Citation Formats


                    The Materials Project. Materials Data on Cr7C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741908.

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                    The Materials Project. Materials Data on Cr7C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741908

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                    The Materials Project. 2020.  
"Materials Data on Cr7C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741908.  https://www.osti.gov/servlets/purl/1741908. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1741908,

  title        = {Materials Data on Cr7C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr7C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are eight inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent C atoms. All Cr–C bond lengths are 2.06 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to two C atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Cr–C bond lengths. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent C atoms. There are one shorter (2.00 Å) and two longer (2.04 Å) Cr–C bond lengths. In the fourth Cr site, Cr is bonded in a distorted trigonal planar geometry to three C atoms. There are one shorter (1.98 Å) and two longer (2.03 Å) Cr–C bond lengths. In the fifth Cr site, Cr is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Cr–C bond distances ranging from 2.01–2.05 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent C atoms. Both Cr–C bond lengths are 2.06 Å. In the seventh Cr site, Cr is bonded in a distorted L-shaped geometry to two equivalent C atoms. Both Cr–C bond lengths are 2.06 Å. In the eighth Cr site, Cr is bonded in a 3-coordinate geometry to three C atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Cr–C bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cr atoms. In the second C site, C is bonded in a 6-coordinate geometry to six Cr atoms. In the third C site, C is bonded in a 6-coordinate geometry to six Cr atoms.},

  doi          = {10.17188/1741908},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1741908

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