Li3Fe(PO4)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-70°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the third Li site, Li(3) is bonded to one O(7), one O(8), two equivalent O(3), and two equivalent O(4) 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, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-63°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar 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 rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom.
Li3Fe(PO4)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-70°. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(6) bond length is 2.13 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Li(2)-O(1) bond length is 2.09 Å. The Li(2)-O(3) bond length is 2.27 Å. The Li(2)-O(5) bond length is 2.16 Å. The Li(2)-O(6) bond length is 2.18 Å. The Li(2)-O(7) bond length is 2.16 Å. The Li(2)-O(8) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(7), one O(8), two equivalent O(3), and two equivalent O(4) 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, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Li(3)-O(7) bond length is 2.18 Å. The Li(3)-O(8) bond length is 2.21 Å. Both Li(3)-O(3) bond lengths are 2.09 Å. There is one shorter (2.10 Å) and one longer (2.12 Å) Li(3)-O(4) bond length. Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-63°. The Fe(1)-O(2) bond length is 2.04 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.10 Å. The Fe(1)-O(6) bond length is 2.10 Å. The Fe(1)-O(7) bond length is 2.02 Å. The Fe(1)-O(8) bond length is 2.02 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(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.57 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 distorted trigonal planar 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 rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom.