Materials Data on Nb6AgSe8 by Materials Project
Abstract
Nb6AgSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.80 Å. Ag1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Ag–Se bond lengths are 3.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.50+ and one Ag1+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220427
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Nb6AgSe8; Ag-Nb-Se
- OSTI Identifier:
- 1742184
- DOI:
- https://doi.org/10.17188/1742184
Citation Formats
The Materials Project. Materials Data on Nb6AgSe8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1742184.
The Materials Project. Materials Data on Nb6AgSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1742184
The Materials Project. 2020.
"Materials Data on Nb6AgSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1742184. https://www.osti.gov/servlets/purl/1742184. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742184,
title = {Materials Data on Nb6AgSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb6AgSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.80 Å. Ag1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Ag–Se bond lengths are 3.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.50+ and one Ag1+ atom.},
doi = {10.17188/1742184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}