Materials Data on Cu4(PO4)3 by Materials Project

doi:10.17188/1201230

Title: Materials Data on Cu4(PO4)3 by Materials Project

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Abstract

Cu4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.58 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.26 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. 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 four equivalent CuO5 trigonal bipyramids. There is two shorter (1.52 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-26742

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; Cu4(PO4)3; Cu-O-P

OSTI Identifier:: 1201230

DOI:: https://doi.org/10.17188/1201230

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                    The Materials Project. Materials Data on Cu4(PO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201230.

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                    The Materials Project. Materials Data on Cu4(PO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201230

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                    The Materials Project. 2020.  
"Materials Data on Cu4(PO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201230.  https://www.osti.gov/servlets/purl/1201230. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1201230,

  title        = {Materials Data on Cu4(PO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.58 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.26 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. 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 four equivalent CuO5 trigonal bipyramids. There is two shorter (1.52 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom.},

  doi          = {10.17188/1201230},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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