Materials Data on Ni2ClO3 by Materials Project

Abstract

Ni2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. Both Ni–Cl bond lengths are 2.45 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. The Ni–Cl bond length is 2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. Cl1- is bonded in a 6-coordinate geometry to three Ni+3.50+ atoms.