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Title: Materials Data on Fe2Mo4O7 by Materials Project

Abstract

Fe2Mo4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.09 Å. In the second Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the third Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.06–2.09 Å. In the fourth Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5more » square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the fifth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the sixth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the seventh Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.14 Å) and three longer (2.19 Å) Mo–O bond lengths. In the eighth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo tetrahedra. In the second O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the third O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo tetrahedra. In the fourth O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542150
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; Fe2Mo4O7; Fe-Mo-O
OSTI Identifier:
1266432
DOI:
10.17188/1266432

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe2Mo4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266432.
Persson, Kristin, & Project, Materials. Materials Data on Fe2Mo4O7 by Materials Project. United States. doi:10.17188/1266432.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe2Mo4O7 by Materials Project". United States. doi:10.17188/1266432. https://www.osti.gov/servlets/purl/1266432. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1266432,
title = {Materials Data on Fe2Mo4O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe2Mo4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.09 Å. In the second Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the third Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.06–2.09 Å. In the fourth Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the fifth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the sixth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the seventh Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.14 Å) and three longer (2.19 Å) Mo–O bond lengths. In the eighth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo tetrahedra. In the second O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the third O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo tetrahedra. In the fourth O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms.},
doi = {10.17188/1266432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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