Materials Data on Ni5Cl6 by Materials Project

Abstract

Ni5Cl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ni–Cl bond lengths are 2.45 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–Cl bond distances ranging from 2.34–2.81 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ni–Cl bond distances ranging from 2.33–2.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ni+1.20+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the second Cl1- site, Cl1- is bonded to five Ni+1.20+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids.