Materials Data on Ba2CaWO6 by Materials Project
Ba2CaWO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.28 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. All Ca–O bond lengths are 2.32 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1193919
- Report Number(s):
- mp-19098
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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