Materials Data on CaAl2H16N9 by Materials Project

Abstract

CaAl2N9H16 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CaAl2N9H16 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 7-coordinate geometry to seven N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.54–2.95 Å. Al3+ is bonded in a tetrahedral geometry to four N+2.67- atoms. There is one shorter (1.85 Å) and three longer (1.89 Å) Al–N bond length. There are five inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+2.67- site, N+2.67- is bonded in a single-bond geometry to one Ca2+ atom. In the third N+2.67- site, N+2.67- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to one Ca2+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom.