Materials Data on NaY3SiS7 by Materials Project
NaY3SiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Na–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ 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:
- 1287423
- Report Number(s):
- mp-7220
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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