Materials Data on CsAl(H2N)4 by Materials Project
CsAl(NH2)4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent N3- and eight H1+ atoms. All Cs–N bond lengths are 3.35 Å. There are four shorter (3.21 Å) and four longer (3.33 Å) Cs–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Al–N bond lengths are 1.87 Å. N3- is bonded in a 3-coordinate geometry to one Cs1+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.
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