Materials Data on Cu2PHO5 by Materials Project

doi:10.17188/1263045

Title: Materials Data on Cu2PHO5 by Materials Project

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Abstract

Cu2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-510654

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; Cu2PHO5; Cu-H-O-P

OSTI Identifier:: 1263045

DOI:: https://doi.org/10.17188/1263045

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                    The Materials Project. Materials Data on Cu2PHO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263045.

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                    The Materials Project. Materials Data on Cu2PHO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263045

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                    The Materials Project. 2020.  
"Materials Data on Cu2PHO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263045.  https://www.osti.gov/servlets/purl/1263045. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1263045,

  title        = {Materials Data on Cu2PHO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.},

  doi          = {10.17188/1263045},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1263045

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