LiFePO4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-76°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. In the third Li site, Li(3) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-76°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the third P site, P(3) is bonded to one O(12), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the second O site, O(2) is bonded to one Li(3), one Fe(1), one Fe(3), and one P(2) 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(2), one Fe(1), one Fe(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Fe(2), one Fe(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded to one Li(3), one Fe(1), one Fe(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), one Fe(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra.
LiFePO4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-76°. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(12) bond length is 2.06 Å. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(9) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(3) bond length is 2.14 Å. The Li(2)-O(7) bond length is 2.00 Å. The Li(2)-O(8) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-76°. The Li(3)-O(10) bond length is 2.08 Å. The Li(3)-O(2) bond length is 2.10 Å. The Li(3)-O(4) bond length is 2.00 Å. The Li(3)-O(6) bond length is 2.00 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The Fe(1)-O(1) bond length is 2.24 Å. The Fe(1)-O(10) bond length is 2.22 Å. The Fe(1)-O(2) bond length is 2.23 Å. The Fe(1)-O(3) bond length is 2.22 Å. The Fe(1)-O(8) bond length is 2.08 Å. The Fe(1)-O(9) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.23 Å. The Fe(2)-O(12) bond length is 2.24 Å. The Fe(2)-O(3) bond length is 2.22 Å. The Fe(2)-O(5) bond length is 2.22 Å. The Fe(2)-O(6) bond length is 2.08 Å. The Fe(2)-O(7) bond length is 2.08 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The Fe(3)-O(10) bond length is 2.23 Å. The Fe(3)-O(11) bond length is 2.09 Å. The Fe(3)-O(12) bond length is 2.22 Å. The Fe(3)-O(2) bond length is 2.23 Å. The Fe(3)-O(4) bond length is 2.09 Å. The Fe(3)-O(5) bond length is 2.22 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. The P(2)-O(10) bond length is 1.58 Å. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(12), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. The P(3)-O(12) bond length is 1.58 Å. The P(3)-O(4) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.57 Å. The P(3)-O(8) bond length is 1.54 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the second O site, O(2) is bonded to one Li(3), one Fe(1), one Fe(3), and one P(2) 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(2), one Fe(1), one Fe(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Fe(2), one Fe(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded to one Li(3), one Fe(1), one Fe(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), one Fe(3), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2P tetrahedra.