Materials Data on BaNiIO6 by Materials Project

Abstract

BaNiO6I is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. All Ba–O bond lengths are 2.71 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ni–O bond lengths are 1.97 Å. O is bonded in a distorted trigonal planar geometry to one Ba, one Ni, and one I atom. The O–I bond length is 1.91 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°.