LiFePO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(7) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(8) and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(3), one O(6), one O(7), and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(8), and two equivalent O(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(5), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom.
LiFePO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(7) and two equivalent O(3) atoms. The Li(1)-O(7) bond length is 2.04 Å. There is one shorter (1.95 Å) and one longer (2.06 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(8) and two equivalent O(4) atoms. The Li(2)-O(8) bond length is 2.04 Å. There is one shorter (1.95 Å) and one longer (2.06 Å) Li(2)-O(4) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(3), one O(6), one O(7), and two equivalent O(2) atoms. The Fe(1)-O(3) bond length is 2.47 Å. The Fe(1)-O(6) bond length is 2.07 Å. The Fe(1)-O(7) bond length is 1.99 Å. There is one shorter (2.04 Å) and one longer (2.08 Å) Fe(1)-O(2) bond length. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(8), and two equivalent O(1) atoms. The Fe(2)-O(4) bond length is 2.47 Å. The Fe(2)-O(5) bond length is 2.07 Å. The Fe(2)-O(8) bond length is 1.99 Å. There is one shorter (2.04 Å) and one longer (2.08 Å) Fe(2)-O(1) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(5), and one O(7) atom. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(8) atom. The P(2)-O(2) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom.