Materials Data on BeCrO4 by Materials Project

doi:10.17188/1301403

Title: Materials Data on BeCrO4 by Materials Project

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Abstract

BeCrO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BeCrO4 sheets oriented in the (1, 0, 0) direction. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) Be–O bond length. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one Cr6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-772665

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; BeCrO4; Be-Cr-O

OSTI Identifier:: 1301403

DOI:: https://doi.org/10.17188/1301403

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                    The Materials Project. Materials Data on BeCrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301403.

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                    The Materials Project. Materials Data on BeCrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301403

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                    The Materials Project. 2020.  
"Materials Data on BeCrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301403.  https://www.osti.gov/servlets/purl/1301403. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301403,

  title        = {Materials Data on BeCrO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BeCrO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BeCrO4 sheets oriented in the (1, 0, 0) direction. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) Be–O bond length. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one Cr6+ atom.},

  doi          = {10.17188/1301403},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1301403

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