Materials Data on ZnH8C4(NO3)2 by Materials Project

Abstract

ZnH6(CO2)3CN2H2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of four diaziridine molecules; four hydrogen molecules; and two ZnH6(CO2)3 ribbons oriented in the (0, 1, 0) direction. In each ZnH6(CO2)3 ribbon, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Zn–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.12 Å. Both C–O bond lengths are 1.39 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one C2+ atom.