Materials Data on Ba(FeS2)2 by Materials Project
BaFe2S4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Ba–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1282917
- Report Number(s):
- mp-676036
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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