Materials Data on BaPbF6 by Materials Project

Abstract

BaPbF6 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 PbF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.85 Å) and six longer (3.00 Å) Ba–F bond lengths. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Pb–F bond lengths are 2.11 Å. F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Pb4+ atom.