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

Abstract

LiSc(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.19 Å) and two longer (2.25 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bondedmore » in a distorted trigonal planar geometry to one Sc3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms.« less

Publication Date:
Other Number(s):
mp-1211126
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; LiSc(WO4)2; Li-O-Sc-W
OSTI Identifier:
1724769
DOI:
https://doi.org/10.17188/1724769

Citation Formats

The Materials Project. Materials Data on LiSc(WO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724769.
The Materials Project. Materials Data on LiSc(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724769
The Materials Project. 2020. "Materials Data on LiSc(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724769. https://www.osti.gov/servlets/purl/1724769. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1724769,
title = {Materials Data on LiSc(WO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSc(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.19 Å) and two longer (2.25 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms.},
doi = {10.17188/1724769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}