Materials Data on ZnH22C5N18O17 by Materials Project
ZnC3H12(N3O)3(C(NO2)3)2(NH2)3(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, four trinitromethane molecules, four water molecules, and two ZnC3H12(N3O)3 clusters. In each ZnC3H12(N3O)3 cluster, Zn2+ is bonded in an octahedral geometry to three N+0.56- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.18–2.22 Å. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are nine inequivalent N+0.56- sites. In the first N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the fourth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.40 Å. The N–H bond length is 1.02 Å. In the sixth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the eighth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom.