Materials Data on LiGd(WO4)2 by Materials Project

doi:10.17188/1725467

Title: Materials Data on LiGd(WO4)2 by Materials Project

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Abstract

LiGd(WO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are four shorter (2.28 Å) and two longer (2.42 Å) Gd–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of W–O bond distances ranging from 1.83–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent W6+ atoms. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1210920

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; LiGd(WO4)2; Gd-Li-O-W

OSTI Identifier:: 1725467

DOI:: https://doi.org/10.17188/1725467

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                    The Materials Project. Materials Data on LiGd(WO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1725467.

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                    The Materials Project. Materials Data on LiGd(WO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1725467

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                    The Materials Project. 2020.  
"Materials Data on LiGd(WO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1725467.  https://www.osti.gov/servlets/purl/1725467. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1725467,

  title        = {Materials Data on LiGd(WO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiGd(WO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are four shorter (2.28 Å) and two longer (2.42 Å) Gd–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of W–O bond distances ranging from 1.83–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom.},

  doi          = {10.17188/1725467},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1725467

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