DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsFe(MoO4)2 by Materials Project

Abstract

CsFe(MoO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.36 Å) and six longer (3.40 Å) Cs–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1095445
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsFe(MoO4)2; Cs-Fe-Mo-O
OSTI Identifier:
1686965
DOI:
https://doi.org/10.17188/1686965

Citation Formats

The Materials Project. Materials Data on CsFe(MoO4)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1686965.
The Materials Project. Materials Data on CsFe(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1686965
The Materials Project. 2018. "Materials Data on CsFe(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1686965. https://www.osti.gov/servlets/purl/1686965. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1686965,
title = {Materials Data on CsFe(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsFe(MoO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.36 Å) and six longer (3.40 Å) Cs–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom.},
doi = {10.17188/1686965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}