Materials Data on LaCrFeO6 by Materials Project
Abstract
LaCrFeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Cr–O bond distances ranging from 1.74–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-9006
- 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; LaCrFeO6; Cr-Fe-La-O
- OSTI Identifier:
- 1323310
- DOI:
- https://doi.org/10.17188/1323310
Citation Formats
The Materials Project. Materials Data on LaCrFeO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1323310.
The Materials Project. Materials Data on LaCrFeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1323310
The Materials Project. 2020.
"Materials Data on LaCrFeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1323310. https://www.osti.gov/servlets/purl/1323310. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1323310,
title = {Materials Data on LaCrFeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LaCrFeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Cr–O bond distances ranging from 1.74–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Cr6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Cr6+, and one Fe3+ atom.},
doi = {10.17188/1323310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}