Materials Data on CdCN3Cl2O by Materials Project

Abstract

CdCN3OCl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CdCN3OCl2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to one N+0.33-, one O2-, and four Cl1- atoms. The Cd–N bond length is 3.08 Å. The Cd–O bond length is 2.99 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.59 Å. C3+ is bonded in a linear geometry to one N+0.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.20 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C3+ atom. O2- is bonded in a single-bond geometry to one Cd2+ and one C3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.