LiFePO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. 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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Fe(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom.
LiFePO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(4) bond length is 2.01 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(2) bond length is 2.06 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 2.03 Å. 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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Fe(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom.