Materials Data on Ga3PO7 by Materials Project

doi:10.17188/1205396

Title: Materials Data on Ga3PO7 by Materials Project

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Abstract

Ga3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent GaO5 trigonal bipyramids, and edges with two equivalent GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.89–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent GaO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ga3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-3107

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; Ga3PO7; Ga-O-P

OSTI Identifier:: 1205396

DOI:: https://doi.org/10.17188/1205396

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                    The Materials Project. Materials Data on Ga3PO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205396.

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                    The Materials Project. Materials Data on Ga3PO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205396

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                    The Materials Project. 2020.  
"Materials Data on Ga3PO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205396.  https://www.osti.gov/servlets/purl/1205396. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1205396,

  title        = {Materials Data on Ga3PO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ga3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent GaO5 trigonal bipyramids, and edges with two equivalent GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.89–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent GaO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ga3+ and one P5+ atom.},

  doi          = {10.17188/1205396},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205396

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