U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2BiWO6 by Materials Project
Abstract
Ca2WBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are four shorter (2.37 Å) and two longer (2.39 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W5+, and one Bi3+ atom.
- Publication Date:
- Other Number(s):
- mvc-5011
- 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; Bi-Ca-O-W; Ca2BiWO6; crystal structure
- OSTI Identifier:
- 1321213
- DOI:
- https://doi.org/10.17188/1321213
Citation Formats
Materials Data on Ca2BiWO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321213.
Materials Data on Ca2BiWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1321213
2020.
"Materials Data on Ca2BiWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1321213. https://www.osti.gov/servlets/purl/1321213. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1321213,
title = {Materials Data on Ca2BiWO6 by Materials Project},
abstractNote = {Ca2WBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are four shorter (2.37 Å) and two longer (2.39 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W5+, and one Bi3+ atom.},
doi = {10.17188/1321213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}