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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsAl(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsAl by Materials Project

AlCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are a spread of Cs–Al bond distances ranging from 3.92–4.09 Å. Al is bonded in a 8-coordinate geometry to six equivalent Cs and two equivalent Al atoms. Both Al–Al bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsAl by Materials Project

AlCs is Zintl Phase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two AlCs frameworks. Cs is bonded to four equivalent Al atoms to form distorted corner-sharing CsAl4 tetrahedra. All Cs–Al bond lengths are 3.62 Å. Al is bonded to four equivalent Cs atoms to form distorted corner-sharing AlCs4 tetrahedra.

36 MATERIALS SCIENCE↗