Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(1)Ba4Pd2 octahedra, corners with twelve equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, edges with two equivalent F(1)Ba4 tetrahedra, and faces with four equivalent O(1)Ba4Pd2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with twelve equivalent O(1)Ba4Pd2 octahedra, corners with four equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, and edges with four equivalent F(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-66°.
Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. All Ba(1)-O(1) bond lengths are 2.85 Å. All Ba(1)-F(1) bond lengths are 2.67 Å. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Pd(1)-O(1) bond lengths are 2.11 Å. O(1) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(1)Ba4Pd2 octahedra, corners with twelve equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, edges with two equivalent F(1)Ba4 tetrahedra, and faces with four equivalent O(1)Ba4Pd2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with twelve equivalent O(1)Ba4Pd2 octahedra, corners with four equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, and edges with four equivalent F(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-66°.