Materials Data on Mg3(AsO4)2 by Materials Project

doi:10.17188/1290661

Title: Materials Data on Mg3(AsO4)2 by Materials Project

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Abstract

Mg3(AsO4)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 six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 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 2.06–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.00–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 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 39–54°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are four inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-756919

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(AsO4)2; As-Mg-O

OSTI Identifier:: 1290661

DOI:: https://doi.org/10.17188/1290661

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                    The Materials Project. Materials Data on Mg3(AsO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290661.

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                    The Materials Project. Materials Data on Mg3(AsO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290661

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                    The Materials Project. 2020.  
"Materials Data on Mg3(AsO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290661.  https://www.osti.gov/servlets/purl/1290661. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290661,

  title        = {Materials Data on Mg3(AsO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3(AsO4)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 six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 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 2.06–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.00–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 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 39–54°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom.},

  doi          = {10.17188/1290661},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290661

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Materials Data on Mg3(AsO4)2 by Materials Project

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Mg3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three equivalent AsO4 tetrahedra, corners with three equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO5 square pyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with fourmore »« less
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Mg3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid,more »« less
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Mg3(AsO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are two shorter (2.08 Å) and four longermore »« less
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