Materials Data on Cu5(PO6)2 by Materials Project

doi:10.17188/1674855

Title: Materials Data on Cu5(PO6)2 by Materials Project

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Abstract

Cu5(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanarmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1199380

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; Cu5(PO6)2; Cu-O-P

OSTI Identifier:: 1674855

DOI:: https://doi.org/10.17188/1674855

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                    The Materials Project. Materials Data on Cu5(PO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674855.

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                    The Materials Project. Materials Data on Cu5(PO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674855

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                    The Materials Project. 2020.  
"Materials Data on Cu5(PO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674855.  https://www.osti.gov/servlets/purl/1674855. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1674855,

  title        = {Materials Data on Cu5(PO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu5(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+2.80+ and one P5+ atom.},

  doi          = {10.17188/1674855},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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Materials Data on Cu5(PO6)2 by Materials Project

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Cu5(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.52 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.34 Å. In the third Cu+2.80+ site, Cu+2.80+ is bondedmore »« less
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