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Title: Materials Data on Cs2Ti(WO4)3 by Materials Project

Abstract

Cs2Ti(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are three shorter (3.21 Å) and three longer (3.35 Å) Cs–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–69°. All Ti–O bond lengths are 1.97 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–74°. There is two shorter (1.90 Å) and four longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degreesmore » geometry to one Cs1+, one Ti4+, and one W6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1226157
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; Cs2Ti(WO4)3; Cs-O-Ti-W
OSTI Identifier:
1674789
DOI:
https://doi.org/10.17188/1674789

Citation Formats

The Materials Project. Materials Data on Cs2Ti(WO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674789.
The Materials Project. Materials Data on Cs2Ti(WO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1674789
The Materials Project. 2020. "Materials Data on Cs2Ti(WO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1674789. https://www.osti.gov/servlets/purl/1674789. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1674789,
title = {Materials Data on Cs2Ti(WO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Ti(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are three shorter (3.21 Å) and three longer (3.35 Å) Cs–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–69°. All Ti–O bond lengths are 1.97 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–74°. There is two shorter (1.90 Å) and four longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one W6+ atom.},
doi = {10.17188/1674789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}