Materials Data on CuP2(HO)4 by Materials Project

doi:10.17188/1199948

Title: Materials Data on CuP2(HO)4 by Materials Project

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Abstract

CuP2(HO)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuP2(HO)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. P1+ is bonded in a distorted tetrahedral geometry to two H1+ and two O2- atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.

Publication Date:: Fri May 01 04:00:00 UTC 2020

Other Number(s):: mp-24156

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-H-O-P; CuP2(HO)4; crystal structure

OSTI Identifier:: 1199948

DOI:: https://doi.org/10.17188/1199948

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                    Materials Data on CuP2(HO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199948.

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                    Materials Data on CuP2(HO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199948

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                    2020.  
"Materials Data on CuP2(HO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199948.  https://www.osti.gov/servlets/purl/1199948. Pub date:Fri May 01 04:00:00 UTC 2020

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@article{osti_1199948,

  title        = {Materials Data on CuP2(HO)4 by Materials Project},

  
  abstractNote = {CuP2(HO)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuP2(HO)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. P1+ is bonded in a distorted tetrahedral geometry to two H1+ and two O2- atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.},

  doi          = {10.17188/1199948},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 04:00:00 UTC 2020},

  month        = {Fri May 01 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1199948

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