U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(FeO2)4 by Materials Project
Abstract
Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11662
- 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; Ca(FeO2)4; Ca-Fe-O
- OSTI Identifier:
- 1318296
- DOI:
- https://doi.org/10.17188/1318296
Citation Formats
The Materials Project. Materials Data on Ca(FeO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318296.
The Materials Project. Materials Data on Ca(FeO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318296
The Materials Project. 2020.
"Materials Data on Ca(FeO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318296. https://www.osti.gov/servlets/purl/1318296. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1318296,
title = {Materials Data on Ca(FeO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.},
doi = {10.17188/1318296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}