U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2FeSbO6 by Materials Project
Abstract
Ca2FeSbO6 crystallizes in the monoclinic P2_1/m 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 2.35–2.75 Å. In the second 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 2.33–2.74 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-4117
- 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; Ca2FeSbO6; Ca-Fe-O-Sb
- OSTI Identifier:
- 1320859
- DOI:
- https://doi.org/10.17188/1320859
Citation Formats
The Materials Project. Materials Data on Ca2FeSbO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320859.
The Materials Project. Materials Data on Ca2FeSbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1320859
The Materials Project. 2020.
"Materials Data on Ca2FeSbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1320859. https://www.osti.gov/servlets/purl/1320859. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1320859,
title = {Materials Data on Ca2FeSbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2FeSbO6 crystallizes in the monoclinic P2_1/m 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 2.35–2.75 Å. In the second 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 2.33–2.74 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra.},
doi = {10.17188/1320859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}