Materials Data on Cr(PO3)4 by Materials Project

doi:10.17188/1662167

Title: Materials Data on Cr(PO3)4 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-26908

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; Cr(PO3)4; Cr-O-P

OSTI Identifier:: 1662167

DOI:: https://doi.org/10.17188/1662167

Citation Formats


                    The Materials Project. Materials Data on Cr(PO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662167.

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                    The Materials Project. Materials Data on Cr(PO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662167

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                    The Materials Project. 2020.  
"Materials Data on Cr(PO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662167.  https://www.osti.gov/servlets/purl/1662167. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1662167,

  title        = {Materials Data on Cr(PO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1662167},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662167

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Materials Data on Cr(PO3)4 by Materials Project

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Cr(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the secondmore »« less
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Cr(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. Inmore »« less

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