U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeRe2(MoS4)2 by Materials Project
Abstract
Re2Fe(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are two shorter (2.27 Å) and two longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224924
- 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; FeRe2(MoS4)2; Fe-Mo-Re-S
- OSTI Identifier:
- 1672824
- DOI:
- https://doi.org/10.17188/1672824
Citation Formats
The Materials Project. Materials Data on FeRe2(MoS4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672824.
The Materials Project. Materials Data on FeRe2(MoS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672824
The Materials Project. 2020.
"Materials Data on FeRe2(MoS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672824. https://www.osti.gov/servlets/purl/1672824. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672824,
title = {Materials Data on FeRe2(MoS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2Fe(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are two shorter (2.27 Å) and two longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeReMo2 tetrahedra.},
doi = {10.17188/1672824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}