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

Abstract

LiYW2O8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Y–O bond distances ranging from 2.26–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and edgesmore » with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two W6+ atoms.« less

Publication Date:
Other Number(s):
mp-1191085
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiY(WO4)2; Li-O-W-Y
OSTI Identifier:
1676824
DOI:
https://doi.org/10.17188/1676824

Citation Formats

The Materials Project. Materials Data on LiY(WO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676824.
The Materials Project. Materials Data on LiY(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676824
The Materials Project. 2020. "Materials Data on LiY(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676824. https://www.osti.gov/servlets/purl/1676824. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676824,
title = {Materials Data on LiY(WO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiYW2O8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Y–O bond distances ranging from 2.26–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two W6+ atoms.},
doi = {10.17188/1676824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}