Materials Data on GaP2H11O12 by Materials Project

doi:10.17188/1715184

Title: Materials Data on GaP2H11O12 by Materials Project

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Abstract

GaP2H7O10(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one GaP2H7O10 sheet oriented in the (1, 0, 0) direction. In the GaP2H7O10 sheet, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four 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 0.99 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths aremore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1212715

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; GaP2H11O12; Ga-H-O-P

OSTI Identifier:: 1715184

DOI:: https://doi.org/10.17188/1715184

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                    The Materials Project. Materials Data on GaP2H11O12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1715184.

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                    The Materials Project. Materials Data on GaP2H11O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715184

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                    The Materials Project. 2019.  
"Materials Data on GaP2H11O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715184.  https://www.osti.gov/servlets/purl/1715184. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1715184,

  title        = {Materials Data on GaP2H11O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaP2H7O10(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one GaP2H7O10 sheet oriented in the (1, 0, 0) direction. In the GaP2H7O10 sheet, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four 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 0.99 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom.},

  doi          = {10.17188/1715184},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1715184

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