Li3Fe2(PO4)3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-68°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. 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 corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. There are four inequivalent O sites. In the first 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 second O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and one P(1) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom.
Li3Fe2(PO4)3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-68°. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 1.96 Å. There is one shorter (2.00 Å) and one longer (2.23 Å) Li(1)-O(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. All Fe(1)-O(1) bond lengths are 1.97 Å. All Fe(1)-O(4) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. All Fe(2)-O(2) bond lengths are 2.06 Å. All Fe(2)-O(3) bond lengths are 2.02 Å. 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 corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.59 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. There are four inequivalent O sites. In the first 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 second O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and one P(1) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom.