LiFePO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra.
LiFePO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Both Li(1)-O(1) bond lengths are 2.46 Å. Both Li(1)-O(2) bond lengths are 2.01 Å. Both Li(1)-O(3) bond lengths are 2.24 Å. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 2.11 Å. Both Fe(1)-O(2) bond lengths are 2.06 Å. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.57 Å. Both P(1)-O(2) bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra.