U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2WO5 by Materials Project
Abstract
Ca2WO5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.
- Publication Date:
- Other Number(s):
- mp-761287
- 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; Ca-O-W; Ca2WO5; crystal structure
- OSTI Identifier:
- 1291784
- DOI:
- https://doi.org/10.17188/1291784
Citation Formats
Materials Data on Ca2WO5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1291784.
Materials Data on Ca2WO5 by Materials Project. United States. doi:https://doi.org/10.17188/1291784
2017.
"Materials Data on Ca2WO5 by Materials Project". United States. doi:https://doi.org/10.17188/1291784. https://www.osti.gov/servlets/purl/1291784. Pub date:Tue Jul 18 04:00:00 UTC 2017
@article{osti_1291784,
title = {Materials Data on Ca2WO5 by Materials Project},
abstractNote = {Ca2WO5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.},
doi = {10.17188/1291784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}