Materials Data on LaN2Cl5 by Materials Project

Abstract

LaCl3N2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; two Cl2 ribbons oriented in the (0, 1, 0) direction; and two LaCl3 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, there are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.91 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. In each LaCl3 ribbon, La3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.63–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.