LiFePO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(4) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one P(1) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Fe(1) and one P(1) atom.
LiFePO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(4) atoms. The Li(1)-O(3) bond length is 2.00 Å. There is one shorter (1.86 Å) and one longer (2.05 Å) Li(1)-O(4) bond length. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is one shorter (2.10 Å) and one longer (2.12 Å) Fe(1)-O(1) bond length. There is one shorter (2.04 Å) and one longer (2.42 Å) Fe(1)-O(2) bond length. There is one shorter (2.13 Å) and one longer (2.50 Å) Fe(1)-O(3) bond length. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(4) bond length is 1.52 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one P(1) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Fe(1) and one P(1) atom.