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Title: Materials Data on V5FeO12 by Materials Project

Abstract

V5FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. In the third V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. Theremore » are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.40+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms.« less

Publication Date:
Other Number(s):
mp-777454
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; V5FeO12; Fe-O-V
OSTI Identifier:
1305091
DOI:
10.17188/1305091

Citation Formats

The Materials Project. Materials Data on V5FeO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305091.
The Materials Project. Materials Data on V5FeO12 by Materials Project. United States. doi:10.17188/1305091.
The Materials Project. 2020. "Materials Data on V5FeO12 by Materials Project". United States. doi:10.17188/1305091. https://www.osti.gov/servlets/purl/1305091. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1305091,
title = {Materials Data on V5FeO12 by Materials Project},
author = {The Materials Project},
abstractNote = {V5FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. In the third V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.40+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms.},
doi = {10.17188/1305091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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