Materials Data on Ba2PrSnO6 by Materials Project

Abstract

Ba2PrSnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.28 Å. Pr4+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Pr–O bond lengths are 2.33 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sn–O bond lengths are 2.08 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr4+, and one Sn4+ atom.