LiFePO4 crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. There are six 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(2) 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 trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to three equivalent Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) and one P(3) atom.
LiFePO4 crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.16 Å. The Li(1)-O(4) bond length is 2.50 Å. The Li(1)-O(6) bond length is 2.33 Å. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(5) bond length is 2.23 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. The P(1)-O(4) bond length is 1.55 Å. All P(1)-O(2) bond lengths are 1.56 Å. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O5 trigonal bipyramids. The P(2)-O(5) bond length is 1.60 Å. All P(2)-O(1) bond lengths are 1.55 Å. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. The P(3)-O(6) bond length is 1.54 Å. All P(3)-O(3) bond lengths are 1.56 Å. There are six 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(2) 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 trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to three equivalent Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) and one P(3) atom.