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Title: Materials Data on Mg3V6(FeO6)4 by Materials Project

Abstract

Mg3V6(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six VO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.54 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with five VO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four FeO6 octahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. In the second V5+ site, V5+ is bondedmore » to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with five FeO6 octahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of V–O bond distances ranging from 1.67–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three FeO6 octahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.91–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19067
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; Mg3V6(FeO6)4; Fe-Mg-O-V
OSTI Identifier:
1193850
DOI:
10.17188/1193850

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg3V6(FeO6)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193850.
Persson, Kristin, & Project, Materials. Materials Data on Mg3V6(FeO6)4 by Materials Project. United States. doi:10.17188/1193850.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mg3V6(FeO6)4 by Materials Project". United States. doi:10.17188/1193850. https://www.osti.gov/servlets/purl/1193850. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1193850,
title = {Materials Data on Mg3V6(FeO6)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg3V6(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six VO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.54 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with five VO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four FeO6 octahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with five FeO6 octahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of V–O bond distances ranging from 1.67–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three FeO6 octahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.91–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom.},
doi = {10.17188/1193850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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