Materials Data on Ni15Cl16 by Materials Project

Abstract

Ni15Cl16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ni+1.07+ sites. In the first Ni+1.07+ site, Ni+1.07+ 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 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.53 Å. In the second Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–Cl bond distances ranging from 2.35–2.48 Å. In the third Ni+1.07+ site, Ni+1.07+ 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 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.52 Å. In the fourth Ni+1.07+ site, Ni+1.07+ 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 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.51 Å. In the fifth Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.47 Å) Ni–Cl bond lengths. In the sixth Ni+1.07+ site, Ni+1.07+ 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 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.53 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ni+1.07+ atoms to form ClNi5 square pyramids that share corners with four equivalent ClNi6 octahedra, corners with five ClNi5 square pyramids, and edges with eight ClNi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with two equivalent ClNi6 octahedra, corners with four equivalent ClNi5 square pyramids, edges with eight ClNi6 octahedra, and edges with four equivalent ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with six ClNi6 octahedra, edges with six ClNi6 octahedra, and edges with six ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with two equivalent ClNi6 octahedra, corners with four equivalent ClNi5 square pyramids, edges with eight ClNi6 octahedra, and edges with four ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with six ClNi6 octahedra, edges with six ClNi6 octahedra, and edges with six ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Cl1- site, Cl1- is bonded to five Ni+1.07+ atoms to form ClNi5 square pyramids that share corners with four equivalent ClNi6 octahedra, corners with five ClNi5 square pyramids, and edges with eight ClNi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the seventh Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with six ClNi6 octahedra, edges with six ClNi6 octahedra, and edges with six ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 3°.