Materials Data on Mg3(PO4)2 by Materials Project

doi:10.17188/1190654

Title: Materials Data on Mg3(PO4)2 by Materials Project

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Abstract

Mg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-14396

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; Mg3(PO4)2; Mg-O-P

OSTI Identifier:: 1190654

DOI:: https://doi.org/10.17188/1190654

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                    The Materials Project. Materials Data on Mg3(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190654.

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                    The Materials Project. Materials Data on Mg3(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190654

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                    The Materials Project. 2020.  
"Materials Data on Mg3(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190654.  https://www.osti.gov/servlets/purl/1190654. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1190654,

  title        = {Materials Data on Mg3(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one P5+ atom.},

  doi          = {10.17188/1190654},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190654

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