Materials Data on NaAlBr4 by Materials Project
NaAlBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent NaBr6 pentagonal pyramids, corners with two equivalent AlBr4 tetrahedra, and edges with two equivalent AlBr4 tetrahedra. There are a spread of Na–Br bond distances ranging from 3.00–3.22 Å. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share corners with two equivalent NaBr6 pentagonal pyramids and edges with two equivalent NaBr6 pentagonal pyramids. There are a spread of Al–Br bond distances ranging from 2.30–2.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom.
- 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:
- 1758736
- Report Number(s):
- mp-1210155
- Country of Publication:
- United States
- Language:
- English
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