Li3Fe(PO4)2 crystallizes in the trigonal P-3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(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  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Fe(2), and one P(1) atom.
Li3Fe(PO4)2 crystallizes in the trigonal P-3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.62 Å. There is one shorter (2.01 Å) and one longer (2.35 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. All Li(2)-O(1) bond lengths are 2.57 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. All Li(3)-O(2) bond lengths are 2.21 Å. All Li(3)-O(4) bond lengths are 2.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Fe(1)-O(1) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Fe(2)-O(3) bond lengths are 1.94 Å. All Fe(2)-O(4) bond lengths are 2.11 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  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. The P(1)-O(1) bond length is 1.56 Å. 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(4) bond length is 1.57 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Fe(2), and one P(1) atom.