Materials Data on MgAlPO5 by Materials Project

doi:10.17188/1268869

Title: Materials Data on MgAlPO5 by Materials Project

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Abstract

MgAl(PO4)O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-555548

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; MgAlPO5; Al-Mg-O-P

OSTI Identifier:: 1268869

DOI:: https://doi.org/10.17188/1268869

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                    The Materials Project. Materials Data on MgAlPO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268869.

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                    The Materials Project. Materials Data on MgAlPO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268869

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                    The Materials Project. 2020.  
"Materials Data on MgAlPO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268869.  https://www.osti.gov/servlets/purl/1268869. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1268869,

  title        = {Materials Data on MgAlPO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgAl(PO4)O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one P5+ atom.},

  doi          = {10.17188/1268869},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268869

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