Materials Data on Na3BS3 by Materials Project
Na3BS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Na–S bond distances ranging from 2.82–3.07 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ 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:
- 1204409
- Report Number(s):
- mp-29976
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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