Materials Data on Cr3AsN by Materials Project

doi:10.17188/1197424

Title: Materials Data on Cr3AsN by Materials Project

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Abstract

Cr3AsN crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted bent 150 degrees geometry to two equivalent As3- and two equivalent N3- atoms. Both Cr–As bond lengths are 2.42 Å. Both Cr–N bond lengths are 1.95 Å. In the second Cr2+ site, Cr2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Cr–As bond lengths are 2.67 Å. Both Cr–N bond lengths are 1.98 Å. As3- is bonded in a 12-coordinate geometry to eight Cr2+ atoms. N3- is bonded to six Cr2+ atoms to form corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-22209

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; Cr3AsN; As-Cr-N

OSTI Identifier:: 1197424

DOI:: https://doi.org/10.17188/1197424

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                    The Materials Project. Materials Data on Cr3AsN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197424.

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                    The Materials Project. Materials Data on Cr3AsN by Materials Project.  United States.  doi:https://doi.org/10.17188/1197424

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                    The Materials Project. 2020.  
"Materials Data on Cr3AsN by Materials Project".  United States.  doi:https://doi.org/10.17188/1197424.  https://www.osti.gov/servlets/purl/1197424. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1197424,

  title        = {Materials Data on Cr3AsN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3AsN crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted bent 150 degrees geometry to two equivalent As3- and two equivalent N3- atoms. Both Cr–As bond lengths are 2.42 Å. Both Cr–N bond lengths are 1.95 Å. In the second Cr2+ site, Cr2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Cr–As bond lengths are 2.67 Å. Both Cr–N bond lengths are 1.98 Å. As3- is bonded in a 12-coordinate geometry to eight Cr2+ atoms. N3- is bonded to six Cr2+ atoms to form corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.},

  doi          = {10.17188/1197424},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197424

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