LiFePO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(15), and one O(4) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(14), one O(16), one O(3), and one O(9) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(12), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(16), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(13), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Fe(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(4), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom.
LiFePO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(16) bond length is 2.04 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(9) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. The Li(2)-O(10) bond length is 1.98 Å. The Li(2)-O(15) bond length is 2.04 Å. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-O(6) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Li(3)-O(11) bond length is 2.04 Å. The Li(3)-O(13) bond length is 2.03 Å. The Li(3)-O(3) bond length is 1.99 Å. The Li(3)-O(7) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Li(4)-O(12) bond length is 2.04 Å. The Li(4)-O(14) bond length is 2.03 Å. The Li(4)-O(4) bond length is 1.99 Å. The Li(4)-O(8) bond length is 1.96 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(15), and one O(4) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Fe(1)-O(10) bond length is 2.07 Å. The Fe(1)-O(13) bond length is 2.04 Å. The Fe(1)-O(15) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Fe(2)-O(11) bond length is 2.01 Å. The Fe(2)-O(2) bond length is 2.01 Å. The Fe(2)-O(5) bond length is 2.06 Å. The Fe(2)-O(7) bond length is 2.07 Å. In the third Fe site, Fe(3) is bonded to one O(14), one O(16), one O(3), and one O(9) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The Fe(3)-O(14) bond length is 2.04 Å. The Fe(3)-O(16) bond length is 2.02 Å. The Fe(3)-O(3) bond length is 2.03 Å. The Fe(3)-O(9) bond length is 2.06 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(12), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Fe(4)-O(1) bond length is 2.01 Å. The Fe(4)-O(12) bond length is 2.01 Å. The Fe(4)-O(6) bond length is 2.05 Å. The Fe(4)-O(8) bond length is 2.07 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(15) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(16), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The P(2)-O(16) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(11), one O(13), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. The P(3)-O(11) bond length is 1.56 Å. The P(3)-O(13) bond length is 1.55 Å. The P(3)-O(4) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Fe(3)O4 tetrahedra. The P(4)-O(10) bond length is 1.55 Å. The P(4)-O(12) bond length is 1.56 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(3) bond length is 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(4), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom.