Materials Data on Mg2PClO4 by Materials Project

doi:10.17188/1268783

Title: Materials Data on Mg2PClO4 by Materials Project

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Abstract

Mg2PO4Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.41 Å. There are one shorter (2.45 Å) and one longer (2.69 Å) Mg–Cl bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- and one Cl1- atom to form distorted MgClO5 octahedra that share corners with two equivalent MgClO5 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.03–2.45 Å. The Mg–Cl bond length is 2.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgClO5 octahedra and an edgeedge with one MgClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-555396

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; Mg2PClO4; Cl-Mg-O-P

OSTI Identifier:: 1268783

DOI:: https://doi.org/10.17188/1268783

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                    The Materials Project. Materials Data on Mg2PClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268783.

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                    The Materials Project. Materials Data on Mg2PClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268783

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                    The Materials Project. 2020.  
"Materials Data on Mg2PClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268783.  https://www.osti.gov/servlets/purl/1268783. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1268783,

  title        = {Materials Data on Mg2PClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2PO4Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.41 Å. There are one shorter (2.45 Å) and one longer (2.69 Å) Mg–Cl bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- and one Cl1- atom to form distorted MgClO5 octahedra that share corners with two equivalent MgClO5 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.03–2.45 Å. The Mg–Cl bond length is 2.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgClO5 octahedra and an edgeedge with one MgClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. 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 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 trigonal planar geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one P5+ atom. Cl1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.},

  doi          = {10.17188/1268783},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268783

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