Materials Data on BaSiF6 by Materials Project

BaSiF6 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 SiF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six shorter (2.85 Å) and six longer (2.89 Å) Ba–F bond lengths. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one Si4+ atom.