U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaAuSe2 by Materials Project
Abstract
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.
- Publication Date:
- Other Number(s):
- mp-29139
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Au-Na-Se; NaAuSe2; crystal structure
- OSTI Identifier:
- 1203271
- DOI:
- https://doi.org/10.17188/1203271
Citation Formats
Materials Data on NaAuSe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203271.
Materials Data on NaAuSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1203271
2020.
"Materials Data on NaAuSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1203271. https://www.osti.gov/servlets/purl/1203271. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1203271,
title = {Materials Data on NaAuSe2 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1203271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}