Materials Data on BeCrO4 by Materials Project

doi:10.17188/1300159

Title: Materials Data on BeCrO4 by Materials Project

Dataset
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Abstract

BeCrO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and 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:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-770887

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:: 1300159

DOI:: https://doi.org/10.17188/1300159

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                    The Materials Project. Materials Data on BeCrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300159.

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                    The Materials Project. Materials Data on BeCrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300159

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                    The Materials Project. 2020.  
"Materials Data on BeCrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300159.  https://www.osti.gov/servlets/purl/1300159. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1300159,

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

  author       = {The Materials Project},

  abstractNote = {BeCrO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and 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          = {10.17188/1300159},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1300159

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