LiFe2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(4), one O(5), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. In the third P site, P(3) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom.
LiFe2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(12) bond length is 2.10 Å. The Li(1)-O(4) bond length is 1.96 Å. The Li(1)-O(5) bond length is 2.19 Å. The Li(1)-O(6) bond length is 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(1)-O(11) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.06 Å. The Fe(1)-O(6) bond length is 2.04 Å. The Fe(1)-O(7) bond length is 1.95 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(2)-O(1) bond length is 1.90 Å. The Fe(2)-O(10) bond length is 1.88 Å. The Fe(2)-O(12) bond length is 1.89 Å. The Fe(2)-O(3) bond length is 1.88 Å. The Fe(2)-O(8) bond length is 1.89 Å. The Fe(2)-O(9) bond length is 1.84 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. The P(1)-O(10) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. The P(2)-O(11) bond length is 1.52 Å. The P(2)-O(12) bond length is 1.60 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. The P(3)-O(1) bond length is 1.59 Å. The P(3)-O(2) bond length is 1.52 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.56 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom.