Materials Data on Na2Cu(ICl)2 by Materials Project

Abstract

Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four Cl1- atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.36 Å. All Na–Cl bond lengths are 2.67 Å. Cu2+ is bonded in a square co-planar geometry to four I1- atoms. All Cu–I bond lengths are 2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. Both I–Na bond lengths are 3.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.