Materials Data on Ba6Fe8S15 by Materials Project
Ba6Fe8S15 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.37 Å. Fe+2.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe+2.25+ atoms. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Fe+2.25+ atoms to form distorted corner-sharing SBa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe+2.25+ 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:
- 1201712
- Report Number(s):
- mp-27489
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba15Fe7S25 by Materials Project
Materials Data on Ba9Fe4S15 by Materials Project