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Title: Materials Data on V3(FeO6)2 by Materials Project

Abstract

V3(FeO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are amore » spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to one V and two Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the sixth O site, O is bonded in a linear geometry to one V and one Fe atom. In the seventh O site, O is bonded in a linear geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the twelfth O site, O is bonded in a single-bond geometry to one V atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196228
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; V3(FeO6)2; Fe-O-V
OSTI Identifier:
1740320
DOI:
https://doi.org/10.17188/1740320

Citation Formats

The Materials Project. Materials Data on V3(FeO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740320.
The Materials Project. Materials Data on V3(FeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740320
The Materials Project. 2020. "Materials Data on V3(FeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740320. https://www.osti.gov/servlets/purl/1740320. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740320,
title = {Materials Data on V3(FeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3(FeO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to one V and two Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the sixth O site, O is bonded in a linear geometry to one V and one Fe atom. In the seventh O site, O is bonded in a linear geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the twelfth O site, O is bonded in a single-bond geometry to one V atom.},
doi = {10.17188/1740320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}