U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr3(FeO6)2 by Materials Project
Abstract
Cr3(FeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe3+ site, Fe3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-776667
- 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; Cr3(FeO6)2; Cr-Fe-O
- OSTI Identifier:
- 1304363
- DOI:
- https://doi.org/10.17188/1304363
Citation Formats
The Materials Project. Materials Data on Cr3(FeO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304363.
The Materials Project. Materials Data on Cr3(FeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1304363
The Materials Project. 2020.
"Materials Data on Cr3(FeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1304363. https://www.osti.gov/servlets/purl/1304363. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1304363,
title = {Materials Data on Cr3(FeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3(FeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Fe3+ atom.},
doi = {10.17188/1304363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}