Materials Data on NaNi3O8 by Materials Project

Abstract

NaNi3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NiO6 octahedra, edges with six equivalent NaO12 cuboctahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Na–O bond distances ranging from 2.77–2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NaO12 cuboctahedra, an edgeedge with one NaO12 cuboctahedra, edges with six equivalent NiO6 octahedra, and a faceface with one NaO12 cuboctahedra. There is five shorter (1.87 Å) and one longer (1.88 Å) Ni–O bond length. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent NaO12 cuboctahedra, an edgeedge with one NaO12 cuboctahedra, and edges with six NiO6 octahedra. There is five shorter (1.87 Å) and one longer (1.88 Å) Ni–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na and three Ni atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Na and three Ni atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Ni atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Ni atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Na atoms.