U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1226157
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cs-O-Ti-W; Cs2Ti(WO4)3; crystal structure
- OSTI Identifier:
- 1674789
- DOI:
- https://doi.org/10.17188/1674789
Citation Formats
Materials Data on Cs2Ti(WO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674789.
Materials Data on Cs2Ti(WO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1674789
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},
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 = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}