Materials Data on BaSnF6 by Materials Project

Abstract

BaSnF6 crystallizes in the trigonal R-3 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 SnF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.85 Å) and six longer (2.98 Å) Ba–F bond lengths. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sn4+ atom.