LiPd5O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Pd(1)O6 octahedra, edges with two equivalent Pd(1)O6 octahedra, and edges with six equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form PdO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Pd(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. In the second Pd site, Pd(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted PdO6 octahedra that share corners with two equivalent Pd(1)O6 octahedra, edges with two equivalent Pd(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the third Pd site, Pd(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Pd(1), two equivalent Pd(2), and two equivalent Pd(3) atoms to form distorted OLiPd5 octahedra that share corners with two equivalent O(1)LiPd5 octahedra, corners with eight equivalent O(2)LiPd4 square pyramids, edges with two equivalent O(1)LiPd5 octahedra, and edges with six equivalent O(2)LiPd4 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Pd(1), one Pd(3), and two equivalent Pd(2) atoms to form distorted OLiPd4 square pyramids that share corners with four equivalent O(1)LiPd5 octahedra, corners with five equivalent O(2)LiPd4 square pyramids, edges with three equivalent O(1)LiPd5 octahedra, and edges with four equivalent O(2)LiPd4 square pyramids. The corner-sharing octahedral tilt angles range from 14-84°.
LiPd5O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Pd(1)O6 octahedra, edges with two equivalent Pd(1)O6 octahedra, and edges with six equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Both Li(1)-O(1) bond lengths are 2.62 Å. All Li(1)-O(2) bond lengths are 2.32 Å. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form PdO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Pd(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. Both Pd(1)-O(1) bond lengths are 2.29 Å. All Pd(1)-O(2) bond lengths are 2.17 Å. In the second Pd site, Pd(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted PdO6 octahedra that share corners with two equivalent Pd(1)O6 octahedra, edges with two equivalent Pd(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. Both Pd(2)-O(1) bond lengths are 2.41 Å. There are two shorter (2.05 Å) and two longer (2.32 Å) Pd(2)-O(2) bond lengths. In the third Pd site, Pd(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Pd(3)-O(1) bond lengths are 2.08 Å. Both Pd(3)-O(2) bond lengths are 2.13 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Pd(1), two equivalent Pd(2), and two equivalent Pd(3) atoms to form distorted OLiPd5 octahedra that share corners with two equivalent O(1)LiPd5 octahedra, corners with eight equivalent O(2)LiPd4 square pyramids, edges with two equivalent O(1)LiPd5 octahedra, and edges with six equivalent O(2)LiPd4 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Pd(1), one Pd(3), and two equivalent Pd(2) atoms to form distorted OLiPd4 square pyramids that share corners with four equivalent O(1)LiPd5 octahedra, corners with five equivalent O(2)LiPd4 square pyramids, edges with three equivalent O(1)LiPd5 octahedra, and edges with four equivalent O(2)LiPd4 square pyramids. The corner-sharing octahedral tilt angles range from 14-84°.