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Title: Materials Data on NaCr2FeO8 by Materials Project

Abstract

NaCr2FeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.53 Å) and two longer (2.54 Å) Na–O bond lengths. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. All Fe–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+more » atom.« less

Publication Date:
Other Number(s):
mp-1210261
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaCr2FeO8; Cr-Fe-Na-O
OSTI Identifier:
1685976
DOI:
https://doi.org/10.17188/1685976

Citation Formats

The Materials Project. Materials Data on NaCr2FeO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685976.
The Materials Project. Materials Data on NaCr2FeO8 by Materials Project. United States. doi:https://doi.org/10.17188/1685976
The Materials Project. 2020. "Materials Data on NaCr2FeO8 by Materials Project". United States. doi:https://doi.org/10.17188/1685976. https://www.osti.gov/servlets/purl/1685976. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685976,
title = {Materials Data on NaCr2FeO8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCr2FeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.53 Å) and two longer (2.54 Å) Na–O bond lengths. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. All Fe–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom.},
doi = {10.17188/1685976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}