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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsLi(H2N)2 by Materials Project

CsLi(NH2)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent H1+ atoms. All Cs–H bond lengths are 3.40 Å. Li1+ is bonded to four equivalent N3- atoms to form distorted edge-sharing LiN4 trigonal pyramids. All Li–N bond lengths are 2.13 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi2(H2N)3 by Materials Project

CsLi2N3H4H2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four hydrogen molecules and two CsLi2N3H4 ribbons oriented in the (0, 0, 1) direction. In each CsLi2N3H4 ribbon, Cs1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cs–N bond lengths are 2.98 Å. Both Cs–H bond lengths are 2.97 Å. Li1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (1.99 Å) and two longer (2.17 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent N3- atoms. Both N–N bond lengths are 1.33 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Li1+, and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗