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

Abstract

LiEr(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.15 Å) Li–O bond lengths. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Er–O bond distances ranging from 2.22–2.34 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent ErO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of W–O bond distances ranging from 1.82–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site,more » O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent W6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1192111
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; LiEr(WO4)2; Er-Li-O-W
OSTI Identifier:
1705735
DOI:
https://doi.org/10.17188/1705735

Citation Formats

The Materials Project. Materials Data on LiEr(WO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705735.
The Materials Project. Materials Data on LiEr(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705735
The Materials Project. 2020. "Materials Data on LiEr(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705735. https://www.osti.gov/servlets/purl/1705735. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705735,
title = {Materials Data on LiEr(WO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiEr(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.15 Å) Li–O bond lengths. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Er–O bond distances ranging from 2.22–2.34 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent ErO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of W–O bond distances ranging from 1.82–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate 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 Er3+ and two equivalent W6+ atoms.},
doi = {10.17188/1705735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}