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Title: Materials Data on MgVFeMo3O14 by Materials Project

Abstract

MgVMo3FeO14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five MoO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of V–O bond distances ranging from 1.64–1.88 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MgO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Mo–O bond distances ranging from 1.75–1.89 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MgO6 octahedra,more » and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Mo–O bond distances ranging from 1.72–1.90 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and an edgeedge with one MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ 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 single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Fe3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705896
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; MgVFeMo3O14; Fe-Mg-Mo-O-V
OSTI Identifier:
1286101
DOI:
10.17188/1286101

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgVFeMo3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286101.
Persson, Kristin, & Project, Materials. Materials Data on MgVFeMo3O14 by Materials Project. United States. doi:10.17188/1286101.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgVFeMo3O14 by Materials Project". United States. doi:10.17188/1286101. https://www.osti.gov/servlets/purl/1286101. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286101,
title = {Materials Data on MgVFeMo3O14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgVMo3FeO14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five MoO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of V–O bond distances ranging from 1.64–1.88 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MgO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Mo–O bond distances ranging from 1.75–1.89 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MgO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Mo–O bond distances ranging from 1.72–1.90 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and an edgeedge with one MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ 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 single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Fe3+ atom.},
doi = {10.17188/1286101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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