Materials Data on Ba2Li3NbN4 by Materials Project
Li3Ba2NbN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.99 Å. There are two shorter (2.24 Å) and two longer (2.39 Å) Li–N bond lengths. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.41 Å. Nb5+ is bonded in a tetrahedral geometry to four N3- atoms. All Nb–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Nb5+ 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:
- 1273979
- Report Number(s):
- mp-567658
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba5LiGaN3F5 by Materials Project
Materials Data on Ba2LiAl(CN2)4 by Materials Project