Li2Fe(PO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-67°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the third Li site, Li(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), 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(2), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom.
Li2Fe(PO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-67°. Both Li(1)-O(1) bond lengths are 2.27 Å. Both Li(1)-O(2) bond lengths are 2.27 Å. Both Li(1)-O(3) bond lengths are 2.17 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-67°. The Li(2)-O(1) bond length is 2.08 Å. The Li(2)-O(3) bond length is 2.09 Å. The Li(2)-O(4) bond length is 2.09 Å. The Li(2)-O(5) bond length is 2.40 Å. The Li(2)-O(6) bond length is 2.27 Å. The Li(2)-O(7) bond length is 2.12 Å. In the third Li site, Li(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Both Li(3)-O(6) bond lengths are 2.20 Å. Both Li(3)-O(7) bond lengths are 2.07 Å. Both Li(3)-O(8) bond lengths are 2.19 Å. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-66°. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 2.01 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-O(8) bond length is 2.01 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(4) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), 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(2), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom.