Materials Data on NaAuSe2 by Materials Project
NaAuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Na–Se bond distances ranging from 2.98–3.19 Å. Au3+ is bonded in a distorted rectangular see-saw-like geometry to five Se2- atoms. There are a spread of Au–Se bond distances ranging from 2.50–3.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Au3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Au3+ 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:
- 1203271
- Report Number(s):
- mp-29139
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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