Materials Data on Ba2Pd(OF)2 by Materials Project

Abstract

Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ba–O bond lengths are 2.85 Å. All Ba–F bond lengths are 2.67 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form OBa4Pd2 octahedra that share corners with two equivalent OBa4Pd2 octahedra, corners with twelve equivalent FBa4 tetrahedra, edges with two equivalent OBa4Pd2 octahedra, edges with two equivalent FBa4 tetrahedra, and faces with four equivalent OBa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve equivalent OBa4Pd2 octahedra, corners with four equivalent FBa4 tetrahedra, edges with two equivalent OBa4Pd2 octahedra, and edges with four equivalent FBa4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–66°.