Materials Data on AlI3N5 by Materials Project

Abstract

AlN5I3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AlN5I3 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded in a distorted trigonal bipyramidal geometry to five N atoms. There are a spread of Al–N bond distances ranging from 1.90–2.06 Å. There are three inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Al3+ atom. In the second N site, N is bonded in a 1-coordinate geometry to one Al3+ and two equivalent I1- atoms. Both N–I bond lengths are 2.06 Å. In the third N site, N is bonded in a 2-coordinate geometry to one Al3+ and one I1- atom. The N–I bond length is 1.94 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent N atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent N atoms.