LiFePbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Pb(1) and four equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with eight equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Pb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form PbLi2O4 octahedra that share corners with six equivalent Pb(1)Li2O4 octahedra, corners with eight equivalent Fe(1)O6 octahedra, and edges with four equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and four equivalent Pb(1) atoms to form a mixture of edge and corner-sharing OFe2Pb4 octahedra. The corner-sharing octahedra are not tilted.
LiFePbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Pb(1) and four equivalent O(1) atoms. Both Li(1)-Pb(1) bond lengths are 2.59 Å. All Li(1)-O(1) bond lengths are 1.93 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with eight equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Both Fe(1)-O(2) bond lengths are 2.59 Å. All Fe(1)-O(1) bond lengths are 1.93 Å. Pb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form PbLi2O4 octahedra that share corners with six equivalent Pb(1)Li2O4 octahedra, corners with eight equivalent Fe(1)O6 octahedra, and edges with four equivalent Pb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Pb(1)-O(2) bond lengths are 2.73 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and four equivalent Pb(1) atoms to form a mixture of edge and corner-sharing OFe2Pb4 octahedra. The corner-sharing octahedra are not tilted.