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Materials Data on AlH12(NF2)3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1722004· OSTI ID:1722004

(NH4)3AlF6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to 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:
1722004
Report Number(s):
mp-1202807
Country of Publication:
United States
Language:
English

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