DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on V4CrFeO12 by Materials Project

Abstract

V4CrFeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of V–O bond distances ranging from 1.72–1.89 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Fe–Omore » bond distances ranging from 1.99–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+, one Cr3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1101192
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; V4CrFeO12; Cr-Fe-O-V
OSTI Identifier:
1672965
DOI:
https://doi.org/10.17188/1672965

Citation Formats

The Materials Project. Materials Data on V4CrFeO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672965.
The Materials Project. Materials Data on V4CrFeO12 by Materials Project. United States. doi:https://doi.org/10.17188/1672965
The Materials Project. 2020. "Materials Data on V4CrFeO12 by Materials Project". United States. doi:https://doi.org/10.17188/1672965. https://www.osti.gov/servlets/purl/1672965. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672965,
title = {Materials Data on V4CrFeO12 by Materials Project},
author = {The Materials Project},
abstractNote = {V4CrFeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of V–O bond distances ranging from 1.72–1.89 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+, one Cr3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one Fe3+ atom.},
doi = {10.17188/1672965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}