U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V4FeO12 by Materials Project
Abstract
V4FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763248
- 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; V4FeO12; Fe-O-V
- OSTI Identifier:
- 1293342
- DOI:
- https://doi.org/10.17188/1293342
Citation Formats
The Materials Project. Materials Data on V4FeO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293342.
The Materials Project. Materials Data on V4FeO12 by Materials Project. United States. doi:https://doi.org/10.17188/1293342
The Materials Project. 2020.
"Materials Data on V4FeO12 by Materials Project". United States. doi:https://doi.org/10.17188/1293342. https://www.osti.gov/servlets/purl/1293342. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1293342,
title = {Materials Data on V4FeO12 by Materials Project},
author = {The Materials Project},
abstractNote = {V4FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.},
doi = {10.17188/1293342},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}