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Title: Materials Data on Ba4Fe2MoWO12 by Materials Project

Abstract

Ba4WMoFe2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MoO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.96 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All W–O bond lengths are 1.98 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6more » octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mo–O bond lengths are 2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.98 Å) and three longer (2.20 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W4+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Mo6+, and one Fe3+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–60°.« less

Publication Date:
Other Number(s):
mp-1228108
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; Ba4Fe2MoWO12; Ba-Fe-Mo-O-W
OSTI Identifier:
1707530
DOI:
https://doi.org/10.17188/1707530

Citation Formats

The Materials Project. Materials Data on Ba4Fe2MoWO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707530.
The Materials Project. Materials Data on Ba4Fe2MoWO12 by Materials Project. United States. doi:https://doi.org/10.17188/1707530
The Materials Project. 2020. "Materials Data on Ba4Fe2MoWO12 by Materials Project". United States. doi:https://doi.org/10.17188/1707530. https://www.osti.gov/servlets/purl/1707530. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1707530,
title = {Materials Data on Ba4Fe2MoWO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4WMoFe2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MoO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.96 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All W–O bond lengths are 1.98 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mo–O bond lengths are 2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.98 Å) and three longer (2.20 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W4+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Mo6+, and one Fe3+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1707530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}