LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom.
LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 2.10 Å. The Li(1)-O(3) bond length is 2.09 Å. The Li(1)-O(4) bond length is 2.13 Å. There is one shorter (2.12 Å) and one longer (2.55 Å) Li(1)-O(1) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Fe(1)-O(2) bond lengths are 2.00 Å. Both Fe(1)-O(3) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Fe(2)-O(1) bond lengths are 2.07 Å. Both Fe(2)-O(4) bond lengths are 1.97 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 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(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom.