Materials Data on Ba3SiS5 by Materials Project
Ba3SiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.58 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.
- 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:
- 1201982
- Report Number(s):
- mp-27805
- 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