Materials Data on GaB2(PO6)2 by Materials Project

doi:10.17188/1682640

Title: Materials Data on GaB2(PO6)2 by Materials Project

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Abstract

GaB2(PO6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two GaB2(PO6)2 sheets oriented in the (1, 0, 0) direction. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.01 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of B–O bond distances ranging from 1.42–1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1203116

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; GaB2(PO6)2; B-Ga-O-P

OSTI Identifier:: 1682640

DOI:: https://doi.org/10.17188/1682640

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                    The Materials Project. Materials Data on GaB2(PO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682640.

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                    The Materials Project. Materials Data on GaB2(PO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682640

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                    The Materials Project. 2020.  
"Materials Data on GaB2(PO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682640.  https://www.osti.gov/servlets/purl/1682640. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1682640,

  title        = {Materials Data on GaB2(PO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaB2(PO6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two GaB2(PO6)2 sheets oriented in the (1, 0, 0) direction. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.01 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of B–O bond distances ranging from 1.42–1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.},

  doi          = {10.17188/1682640},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1682640

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