Materials Data on CsMgP(H6O5)2 by Materials Project

doi:10.17188/1291769

Title: Materials Data on CsMgP(H6O5)2 by Materials Project

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Abstract

CsMgP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent MgO6 octahedra. All Cs–O bond lengths are 3.61 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-761178

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; CsMgP(H6O5)2; Cs-H-Mg-O-P

OSTI Identifier:: 1291769

DOI:: https://doi.org/10.17188/1291769

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                    The Materials Project. Materials Data on CsMgP(H6O5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291769.

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                    The Materials Project. Materials Data on CsMgP(H6O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291769

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                    The Materials Project. 2020.  
"Materials Data on CsMgP(H6O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291769.  https://www.osti.gov/servlets/purl/1291769. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1291769,

  title        = {Materials Data on CsMgP(H6O5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMgP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent MgO6 octahedra. All Cs–O bond lengths are 3.61 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra.},

  doi          = {10.17188/1291769},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291769

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