Materials Data on CaH16C4N8(ClO2)2 by Materials Project

Abstract

CaC2N4H10(O2Cl)2(CN2H2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen molecules, four methanediamine molecules, and two CaC2N4H10(O2Cl)2 clusters. In each CaC2N4H10(O2Cl)2 cluster, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.38 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 2.76 Å. C4+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.36 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one N3- and two H1+ atoms. The N–N bond length is 1.32 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Ca2+ atom.