LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. Fe(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 square pyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O5 square pyramids. 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 five equivalent Fe(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom.
LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. The Li(1)-O(4) bond length is 1.95 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Li(1)-O(3) bond length. Fe(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 square pyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O5 square pyramids. The Fe(1)-O(4) bond length is 2.11 Å. There is one shorter (1.99 Å) and one longer (2.33 Å) Fe(1)-O(1) bond length. There is one shorter (2.05 Å) and one longer (2.12 Å) Fe(1)-O(2) 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 five equivalent Fe(1)O5 square pyramids. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom.