Materials Data on Mg2PO8 by Materials Project

doi:10.17188/1722269

Title: Materials Data on Mg2PO8 by Materials Project

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Abstract

Mg2PO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.38 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mg atoms. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203214

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; Mg2PO8; Mg-O-P

OSTI Identifier:: 1722269

DOI:: https://doi.org/10.17188/1722269

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                    The Materials Project. Materials Data on Mg2PO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1722269.

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                    The Materials Project. Materials Data on Mg2PO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722269

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                    The Materials Project. 2019.  
"Materials Data on Mg2PO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722269.  https://www.osti.gov/servlets/purl/1722269. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1722269,

  title        = {Materials Data on Mg2PO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2PO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.38 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mg atoms. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.},

  doi          = {10.17188/1722269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1722269

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