Materials Data on CdNCl3 by Materials Project

Abstract

NCdCl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NCdCl3 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six Cl1- atoms to form distorted face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.87 Å. N1+ is bonded in a water-like geometry to two Cl1- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) N–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N1+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.