Materials Data on BaNiF6 by Materials Project

Abstract

BaNiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent NiF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.85 Å) and six longer (2.86 Å) Ba–F bond lengths. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ni4+ atom.