U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsTaWO6 by Materials Project
Abstract
CsTaWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six equivalent TaO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–72°. There are a spread of Cs–O bond distances ranging from 3.28–3.34 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–72°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–72°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three 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,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225854
- 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; CsTaWO6; Cs-O-Ta-W
- OSTI Identifier:
- 1743618
- DOI:
- https://doi.org/10.17188/1743618
Citation Formats
The Materials Project. Materials Data on CsTaWO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1743618.
The Materials Project. Materials Data on CsTaWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1743618
The Materials Project. 2020.
"Materials Data on CsTaWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1743618. https://www.osti.gov/servlets/purl/1743618. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1743618,
title = {Materials Data on CsTaWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTaWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six equivalent TaO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–72°. There are a spread of Cs–O bond distances ranging from 3.28–3.34 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–72°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–72°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three 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+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ta5+, and one W6+ atom.},
doi = {10.17188/1743618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}