Materials Data on Ni6Cl7 by Materials Project

Abstract

Ni6Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ni+1.17+ sites. In the first Ni+1.17+ site, Ni+1.17+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ni–Cl bond distances ranging from 2.41–2.54 Å. In the second Ni+1.17+ site, Ni+1.17+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ni–Cl bond distances ranging from 2.36–2.74 Å. In the third Ni+1.17+ site, Ni+1.17+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–Cl bond distances ranging from 2.36–2.53 Å. In the fourth Ni+1.17+ site, Ni+1.17+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ni–Cl bond distances ranging from 2.45–2.51 Å. In the fifth Ni+1.17+ site, Ni+1.17+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.33 Å) and four longer (2.53 Å) Ni–Cl bond lengths. In the sixth Ni+1.17+ site, Ni+1.17+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ni–Cl bond distances ranging from 2.39–2.52 Å. In the seventh Ni+1.17+ site, Ni+1.17+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–Cl bond distances ranging from 2.36–2.66 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ni+1.17+ atoms to form ClNi5 square pyramids that share a cornercorner with one ClNi6 octahedra, corners with eight ClNi5 square pyramids, an edgeedge with one ClNi6 octahedra, and edges with seven ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Cl1- site, Cl1- is bonded to five Ni+1.17+ atoms to form ClNi5 square pyramids that share corners with two equivalent ClNi6 octahedra, corners with seven ClNi5 square pyramids, edges with two equivalent ClNi6 octahedra, and edges with six ClNi5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the third Cl1- site, Cl1- is bonded to five Ni+1.17+ atoms to form ClNi5 square pyramids that share corners with nine ClNi5 square pyramids, edges with three equivalent ClNi6 octahedra, and edges with five ClNi5 square pyramids. In the fourth Cl1- site, Cl1- is bonded to six Ni+1.17+ atoms to form ClNi6 octahedra that share corners with two equivalent ClNi6 octahedra, corners with four ClNi5 square pyramids, an edgeedge with one ClNi6 octahedra, and edges with eleven ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth Cl1- site, Cl1- is bonded to five Ni+1.17+ atoms to form ClNi5 square pyramids that share corners with nine ClNi5 square pyramids, edges with four equivalent ClNi6 octahedra, and edges with four ClNi5 square pyramids. In the sixth Cl1- site, Cl1- is bonded to five Ni+1.17+ atoms to form ClNi5 square pyramids that share a cornercorner with one ClNi6 octahedra, corners with eight ClNi5 square pyramids, and edges with eight ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Cl1- site, Cl1- is bonded to five Ni+1.17+ atoms to form ClNi5 square pyramids that share corners with nine ClNi5 square pyramids, an edgeedge with one ClNi6 octahedra, and edges with seven ClNi5 square pyramids.