Materials Data on BaCrF6 by Materials Project

Abstract

BaCrF6 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 CrF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.84 Å) and six longer (2.93 Å) Ba–F bond lengths. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr4+ atom.