Li2Fe5(PO4)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. In the third Fe site, Fe(3) is bonded in a distorted linear geometry to two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a distorted L-shaped geometry to one O(3), one O(5), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one 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 Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(1) and one P(2) atom.
Li2Fe5(PO4)4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(8) atom. The Li(1)-O(1) bond length is 2.23 Å. The Li(1)-O(5) bond length is 2.41 Å. The Li(1)-O(6) bond length is 1.81 Å. The Li(1)-O(8) bond length is 2.27 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The Fe(1)-O(3) bond length is 1.76 Å. The Fe(1)-O(4) bond length is 1.58 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. The Fe(2)-O(1) bond length is 2.32 Å. The Fe(2)-O(2) bond length is 2.04 Å. The Fe(2)-O(5) bond length is 2.07 Å. The Fe(2)-O(7) bond length is 2.35 Å. In the third Fe site, Fe(3) is bonded in a distorted linear geometry to two equivalent O(2) atoms. Both Fe(3)-O(2) bond lengths are 1.99 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. The P(1)-O(1) bond length is 2.41 Å. The P(1)-O(2) bond length is 1.38 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(6) bond length is 1.61 Å. In the second P site, P(2) is bonded in a distorted L-shaped geometry to one O(3), one O(5), one O(7), and one O(8) atom. The P(2)-O(3) bond length is 2.01 Å. The P(2)-O(5) bond length is 2.25 Å. The P(2)-O(7) bond length is 1.29 Å. The P(2)-O(8) bond length is 1.25 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one 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 Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(1) and one P(2) atom.