Materials Data on CdNCl3 by Materials Project

Abstract

NCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CdCl2 ribbons oriented in the (1, 0, 0) direction and four NCl ribbons oriented in the (1, 0, 0) direction. In each CdCl2 ribbon, Cd2+ is bonded to five Cl1- atoms to form distorted edge-sharing CdCl5 trigonal bipyramids. There are a spread of Cd–Cl bond distances ranging from 2.49–2.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In each NCl ribbon, N1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.86 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms.