U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba5(FeS2)9 by Materials Project
Abstract
Ba5(FeS2)9 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.20 Å) and four longer (3.28 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.28 Å) and four longer (3.39 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are four shorter (3.29 Å) and four longer (3.56 Å) Ba–S bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.33 Å) and four longer (3.43 Å) Ba–S bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.26 Å) Ba–S bond lengths. There are five inequivalent Fe+2.89+ sites. In the first Fe+2.89+ site, Fe+2.89+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.21 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-583509
- 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; Ba5(FeS2)9; Ba-Fe-S
- OSTI Identifier:
- 1277062
- DOI:
- https://doi.org/10.17188/1277062
Citation Formats
The Materials Project. Materials Data on Ba5(FeS2)9 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1277062.
The Materials Project. Materials Data on Ba5(FeS2)9 by Materials Project. United States. doi:https://doi.org/10.17188/1277062
The Materials Project. 2014.
"Materials Data on Ba5(FeS2)9 by Materials Project". United States. doi:https://doi.org/10.17188/1277062. https://www.osti.gov/servlets/purl/1277062. Pub date:Fri Mar 21 00:00:00 EDT 2014
@article{osti_1277062,
title = {Materials Data on Ba5(FeS2)9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5(FeS2)9 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.20 Å) and four longer (3.28 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.28 Å) and four longer (3.39 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are four shorter (3.29 Å) and four longer (3.56 Å) Ba–S bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.33 Å) and four longer (3.43 Å) Ba–S bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.26 Å) Ba–S bond lengths. There are five inequivalent Fe+2.89+ sites. In the first Fe+2.89+ site, Fe+2.89+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.21 Å. In the second Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Fe–S bond lengths. In the third Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Fe–S bond lengths. In the fourth Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.24 Å) Fe–S bond lengths. In the fifth Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.22 Å) Fe–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.89+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe+2.89+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe+2.89+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.89+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.89+ atoms.},
doi = {10.17188/1277062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Mar 21 00:00:00 EDT 2014},
month = {Fri Mar 21 00:00:00 EDT 2014}
}