Materials Data on MgAl2(PO5)2 by Materials Project

doi:10.17188/1691141

Title: Materials Data on MgAl2(PO5)2 by Materials Project

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Abstract

MgAl2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mg, one Al, and one P atom. In the second Omore »« less

Publication Date:: 2020-05-05

Other Number(s):: mp-1194286

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-Mg-O-P; MgAl2(PO5)2; crystal structure

OSTI Identifier:: 1691141

DOI:: https://doi.org/10.17188/1691141

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                    Materials Data on MgAl2(PO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691141.

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                    Materials Data on MgAl2(PO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691141

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                    2020.  
"Materials Data on MgAl2(PO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691141.  https://www.osti.gov/servlets/purl/1691141. Pub date:Tue May 05 04:00:00 UTC 2020

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@article{osti_1691141,

  title        = {Materials Data on MgAl2(PO5)2 by Materials Project},

  
  abstractNote = {MgAl2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mg, one Al, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Mg, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two equivalent Al atoms.},

  doi          = {10.17188/1691141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1691141

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