Materials Data on Cr3AsC by Materials Project

doi:10.17188/1662733

Title: Materials Data on Cr3AsC by Materials Project

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Abstract

Cr3CAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. All Cr–As bond lengths are 2.54 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–As bond lengths are 2.52 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1079324

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; Cr3AsC; As-C-Cr

OSTI Identifier:: 1662733

DOI:: https://doi.org/10.17188/1662733

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                    The Materials Project. Materials Data on Cr3AsC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662733.

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                    The Materials Project. Materials Data on Cr3AsC by Materials Project.  United States.  doi:https://doi.org/10.17188/1662733

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                    The Materials Project. 2020.  
"Materials Data on Cr3AsC by Materials Project".  United States.  doi:https://doi.org/10.17188/1662733.  https://www.osti.gov/servlets/purl/1662733. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1662733,

  title        = {Materials Data on Cr3AsC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3CAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. All Cr–As bond lengths are 2.54 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–As bond lengths are 2.52 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.},

  doi          = {10.17188/1662733},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662733

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