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Title: Materials Data on Fe2Mo3O8 by Materials Project

Abstract

Fe2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is one shorter (1.93 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.98 Å) and three longer (2.24 Å) Fe–O bond lengths. There are four inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Mo+3.33+ and one Fe3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504974
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; Fe2Mo3O8; Fe-Mo-O
OSTI Identifier:
1262154
DOI:
10.17188/1262154

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe2Mo3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262154.
Persson, Kristin, & Project, Materials. Materials Data on Fe2Mo3O8 by Materials Project. United States. doi:10.17188/1262154.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe2Mo3O8 by Materials Project". United States. doi:10.17188/1262154. https://www.osti.gov/servlets/purl/1262154. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262154,
title = {Materials Data on Fe2Mo3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is one shorter (1.93 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.98 Å) and three longer (2.24 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Mo+3.33+ and one Fe3+ atom.},
doi = {10.17188/1262154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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