Materials Data on Cu2PO4F by Materials Project

doi:10.17188/1261750

Title: Materials Data on Cu2PO4F by Materials Project

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Abstract

Cu2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are one shorter (1.99 Å) and one longer (2.51 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are one shorter (1.98 Å) and one longer (2.45 Å) Cu–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-504476

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; Cu2PO4F; Cu-F-O-P

OSTI Identifier:: 1261750

DOI:: https://doi.org/10.17188/1261750

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                    The Materials Project. Materials Data on Cu2PO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1261750.

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                    The Materials Project. Materials Data on Cu2PO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1261750

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                    The Materials Project. 2020.  
"Materials Data on Cu2PO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1261750.  https://www.osti.gov/servlets/purl/1261750. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1261750,

  title        = {Materials Data on Cu2PO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are one shorter (1.99 Å) and one longer (2.51 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are one shorter (1.98 Å) and one longer (2.45 Å) Cu–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two 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 distorted trigonal planar geometry to two Cu2+ and one P5+ atom. F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms.},

  doi          = {10.17188/1261750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1261750

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