Materials Data on Cs2P2H2O7 by Materials Project

doi:10.17188/1280258

Title: Materials Data on Cs2P2H2O7 by Materials Project

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Abstract

Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.45 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-643074

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; Cs2P2H2O7; Cs-H-O-P

OSTI Identifier:: 1280258

DOI:: https://doi.org/10.17188/1280258

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                    The Materials Project. Materials Data on Cs2P2H2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280258.

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                    The Materials Project. Materials Data on Cs2P2H2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280258

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                    The Materials Project. 2020.  
"Materials Data on Cs2P2H2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280258.  https://www.osti.gov/servlets/purl/1280258. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1280258,

  title        = {Materials Data on Cs2P2H2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.45 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one P5+ atom.},

  doi          = {10.17188/1280258},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1280258

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