Materials Data on Ca2FeWO6 by Materials Project
Ca2WFeO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of W–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Fe–O bond distances ranging from 1.96–2.07 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one W6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Fe2+ 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:
- 1278183
- Report Number(s):
- mp-623098
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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