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.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-24156

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; CuP2(HO)4; Cu-H-O-P

OSTI Identifier:: 1199948

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

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

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

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                    The Materials Project. 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 00:00:00 EDT 2020

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@article{osti_1199948,

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

  author       = {The 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         = {2020},

  month        = {5}

}

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

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