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Title: Materials Data on MgV6(FeO6)4 by Materials Project

Abstract

MgV6(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are three 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 MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°.more » There are a spread of V–O bond distances ranging from 1.71–1.77 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 a cornercorner with one MgO6 octahedra, corners with six VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second 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 1.95–2.09 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 bent 150 degrees geometry to one Mg and one V atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one V atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mg, 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 equivalent Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees 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 distorted trigonal planar geometry to one V and two equivalent Fe atoms. 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 bent 150 degrees geometry to one V and one Fe atom.« less

Publication Date:
Other Number(s):
mvc-14468
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; MgV6(FeO6)4; Fe-Mg-O-V
OSTI Identifier:
1319146
DOI:
https://doi.org/10.17188/1319146

Citation Formats

The Materials Project. Materials Data on MgV6(FeO6)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319146.
The Materials Project. Materials Data on MgV6(FeO6)4 by Materials Project. United States. doi:https://doi.org/10.17188/1319146
The Materials Project. 2020. "Materials Data on MgV6(FeO6)4 by Materials Project". United States. doi:https://doi.org/10.17188/1319146. https://www.osti.gov/servlets/purl/1319146. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1319146,
title = {Materials Data on MgV6(FeO6)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgV6(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are three 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 MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of V–O bond distances ranging from 1.71–1.77 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 a cornercorner with one MgO6 octahedra, corners with six VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second 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 1.95–2.09 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 bent 150 degrees geometry to one Mg and one V atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one V atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mg, 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 equivalent Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees 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 distorted trigonal planar geometry to one V and two equivalent Fe atoms. 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 bent 150 degrees geometry to one V and one Fe atom.},
doi = {10.17188/1319146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}