LiFe2P2HO8 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-53°. H(1) is bonded in a linear geometry to one O(4) and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(2), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom.
LiFe2P2HO8 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Li(1)-O(1) bond length is 2.20 Å. The Li(1)-O(2) bond length is 2.20 Å. The Li(1)-O(3) bond length is 2.23 Å. The Li(1)-O(5) bond length is 2.22 Å. The Li(1)-O(6) bond length is 2.33 Å. The Li(1)-O(8) bond length is 2.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Fe(1)-O(1) bond length is 2.07 Å. The Fe(1)-O(4) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(6) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. The Fe(2)-O(2) bond length is 2.11 Å. The Fe(2)-O(3) bond length is 1.99 Å. The Fe(2)-O(4) bond length is 2.55 Å. The Fe(2)-O(7) bond length is 2.16 Å. The Fe(2)-O(8) bond length is 2.05 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.60 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-53°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.63 Å. H(1) is bonded in a linear geometry to one O(4) and one O(7) atom. The H(1)-O(4) bond length is 1.46 Å. The H(1)-O(7) bond length is 1.05 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(2), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom.