Materials Data on AlI3N5 by Materials Project
AlN5I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al3+ is bonded to five N atoms to form AlN5 trigonal bipyramids that share corners with five equivalent IN5 square pyramids. There are a spread of Al–N bond distances ranging from 1.90–1.96 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Al3+ and three I1- atoms. There are one shorter (2.29 Å) and two longer (2.37 Å) N–I bond lengths. In the second N site, N is bonded in a distorted linear geometry to one Al3+ and five I1- atoms. There are one shorter (1.96 Å) and four longer (2.86 Å) N–I bond lengths. In the third N site, N is bonded in a 2-coordinate geometry to one Al3+ and five I1- atoms. There are a spread of N–I bond distances ranging from 2.10–2.88 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to five N atoms to form distorted IN5 square pyramids that share corners with five equivalent AlN5 trigonal bipyramids. In the second I1- site, I1- is bonded in a 2-coordinate geometry to eight N atoms.
- 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:
- 1730000
- Report Number(s):
- mp-1214899
- Country of Publication:
- United States
- Language:
- English
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