LiFePO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra.
LiFePO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. Both Li(1)-O(1) bond lengths are 2.00 Å. Both Li(1)-O(2) bond lengths are 2.09 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.08 Å. All Fe(1)-O(2) bond lengths are 2.22 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. Both P(1)-O(1) bond lengths are 1.54 Å. Both P(1)-O(2) bond lengths are 1.58 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra.