Materials Data on MgWF5 by Materials Project

doi:10.17188/1320693

Title: Materials Data on MgWF5 by Materials Project

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Abstract

MgWF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.92–2.65 Å. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–F bond distances ranging from 2.07–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one W3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one W3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one W3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mvc-3748

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; MgWF5; F-Mg-W

OSTI Identifier:: 1320693

DOI:: https://doi.org/10.17188/1320693

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                    The Materials Project. Materials Data on MgWF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320693.

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                    The Materials Project. Materials Data on MgWF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320693

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                    The Materials Project. 2020.  
"Materials Data on MgWF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320693.  https://www.osti.gov/servlets/purl/1320693. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1320693,

  title        = {Materials Data on MgWF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgWF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.92–2.65 Å. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–F bond distances ranging from 2.07–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one W3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one W3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one W3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms.},

  doi          = {10.17188/1320693},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320693

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