Materials Data on CuPH6NO5 by Materials Project

doi:10.17188/1287721

Title: Materials Data on CuPH6NO5 by Materials Project

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Abstract

CuPH2O5NH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one CuPH2O5 sheet oriented in the (0, 0, 1) direction. In the CuPH2O5 sheet, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-733866

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; CuPH6NO5; Cu-H-N-O-P

OSTI Identifier:: 1287721

DOI:: https://doi.org/10.17188/1287721

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                    The Materials Project. Materials Data on CuPH6NO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287721.

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                    The Materials Project. Materials Data on CuPH6NO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287721

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                    The Materials Project. 2020.  
"Materials Data on CuPH6NO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287721.  https://www.osti.gov/servlets/purl/1287721. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1287721,

  title        = {Materials Data on CuPH6NO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuPH2O5NH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one CuPH2O5 sheet oriented in the (0, 0, 1) direction. In the CuPH2O5 sheet, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom.},

  doi          = {10.17188/1287721},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1287721

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