Materials Data on Na3AsS3 by Materials Project
Na3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are three shorter (3.05 Å) and three longer (3.18 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are three shorter (2.86 Å) and three longer (3.05 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are three shorter (2.86 Å) and three longer (3.05 Å) Na–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six Na1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SNa6As pentagonal bipyramids.
- 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:
- 1277027
- Report Number(s):
- mp-5830
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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