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Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-763248
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; V4FeO12; Fe-O-V
OSTI Identifier:
1293342
DOI:
10.17188/1293342

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V4FeO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293342.
Persson, Kristin, & Project, Materials. Materials Data on V4FeO12 by Materials Project. United States. doi:10.17188/1293342.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V4FeO12 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

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