Materials Data on CuPO4 by Materials Project

doi:10.17188/1289049

Title: Materials Data on CuPO4 by Materials Project

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Abstract

CuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-753519

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; CuPO4; Cu-O-P

OSTI Identifier:: 1289049

DOI:: https://doi.org/10.17188/1289049

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                    The Materials Project. Materials Data on CuPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289049.

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                    The Materials Project. Materials Data on CuPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289049

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                    The Materials Project. 2020.  
"Materials Data on CuPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289049.  https://www.osti.gov/servlets/purl/1289049. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1289049,

  title        = {Materials Data on CuPO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom.},

  doi          = {10.17188/1289049},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1289049

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