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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnC8(NCl2)2 by Materials Project

ZnC2Cl3C2NC3NCCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules; four ch3nc molecules; four chloromethane molecules; and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.09 Å) and two longer (2.32 Å) Zn–Cl bond lengths. C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnC8(NCl2)2 by Materials Project

CZnC2Cl3C2NCNC2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ch3nc molecules, four chloromethane;methane molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted trigonal planar geometry to three Cl1- atoms. There are one shorter (2.13 Å) and two longer (2.26 Å) Zn–Cl bond lengths. C1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The C–Cl bond length is 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗