LiFePO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 75-77°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three 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. In the third O site, O(3) 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 Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 75-77°. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(3) bond length is 2.19 Å. Both Li(1)-O(1) bond lengths are 2.05 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 2.04 Å. Both Fe(1)-O(2) bond lengths are 2.33 Å. Both Fe(1)-O(3) bond lengths are 2.20 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-54°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.58 Å. Both P(1)-O(1) bond lengths are 1.55 Å. There are three 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. In the third O site, O(3) 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.