Materials Data on LiAl(CN2)2 by Materials Project
LiAl(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent AlN6 octahedra. There are a spread of Li–N bond distances ranging from 2.28–2.34 Å. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share edges with two equivalent AlN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of Al–N bond distances ranging from 2.00–2.05 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded to one Li1+, two equivalent Al3+, and one C4+ atom to form a mixture of distorted corner and edge-sharing NLiAl2C trigonal pyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1740608
- Report Number(s):
- mp-1204402
- Country of Publication:
- United States
- Language:
- English
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