Li2Fe2(PO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), 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, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-44°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-49°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-45°. 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(1), 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(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to 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(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(3) atom.
Li2Fe2(PO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), and one O(9) atom. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(11) bond length is 2.12 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(9) bond length is 2.22 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Li(2)-O(10) bond length is 2.19 Å. The Li(2)-O(11) bond length is 2.08 Å. The Li(2)-O(12) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.16 Å. The Li(2)-O(8) bond length is 2.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), 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, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 2.13 Å. The Fe(1)-O(12) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(5) bond length is 2.00 Å. The Fe(1)-O(6) bond length is 1.96 Å. The Fe(1)-O(9) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(11) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.08 Å. The Fe(2)-O(4) bond length is 1.95 Å. The Fe(2)-O(7) bond length is 1.97 Å. The Fe(2)-O(8) bond length is 2.01 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-44°. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-49°. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-45°. The P(3)-O(1) bond length is 1.55 Å. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(4) bond length is 1.52 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(1), 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(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to 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(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(3) atom.