Materials Data on Ni5O11 by Materials Project

Abstract

Ni5O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the second Ni site, Ni is bonded to six O atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Ni–O bond length. In the third Ni site, Ni is bonded to six O atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Ni atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ni atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ni and one O atom. The O–O bond length is 1.66 Å. In the sixth O site, O is bonded in a linear geometry to two equivalent O atoms.