Materials Data on BaNiO3 by Materials Project

Abstract

BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent NiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.87 Å) and six longer (3.04 Å) Ba–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.