Materials Data on ZnC2N6(ClO)2 by Materials Project

Abstract

ZnC2N6(OCl)2 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2N6(OCl)2 clusters. Zn2+ is bonded in a distorted square co-planar geometry to two equivalent N+0.67-, two equivalent O2-, and two equivalent Cl1- atoms. Both Zn–N bond lengths are 2.88 Å. Both Zn–O bond lengths are 2.43 Å. Both Zn–Cl bond lengths are 2.16 Å. C4+ is bonded in a linear geometry to one N+0.67- and one O2- atom. The C–N bond length is 1.22 Å. The C–O bond length is 1.20 Å. There are three inequivalent N+0.67- sites. In the first N+0.67- site, N+0.67- is bonded in a single-bond geometry to one N+0.67- atom. The N–N bond length is 1.11 Å. In the second N+0.67- site, N+0.67- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.67- atom. In the third N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a 2-coordinate geometry to one Zn2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.