LiFePO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(1) atom.
LiFePO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(3) bond lengths are 2.10 Å. Both Li(1)-O(4) bond lengths are 2.15 Å. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(4) bond length is 2.10 Å. There is one shorter (1.86 Å) and one longer (1.94 Å) Fe(1)-O(2) bond length. Both Fe(1)-O(3) bond lengths are 2.02 Å. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.56 Å. Both P(1)-O(3) bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(1) atom.