LiMn2P2HO8 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 Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) 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 22-52°. 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 24-51°. 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 Mn(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), 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 Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), 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 Mn(1), and one P(1) atom.
LiMn2P2HO8 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 2.16 Å. The Li(1)-O(2) bond length is 2.24 Å. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(5) bond length is 2.32 Å. The Li(1)-O(6) bond length is 2.27 Å. The Li(1)-O(8) bond length is 2.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(3) bond length is 2.05 Å. The Mn(1)-O(4) bond length is 2.59 Å. The Mn(1)-O(7) bond length is 2.21 Å. The Mn(1)-O(8) bond length is 2.11 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Mn(2)-O(1) bond length is 2.11 Å. The Mn(2)-O(4) bond length is 2.16 Å. The Mn(2)-O(5) bond length is 2.11 Å. The Mn(2)-O(6) bond length is 2.06 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 22-52°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.59 Å. The P(1)-O(8) bond length is 1.54 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 24-51°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.55 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 1.40 Å. The H(1)-O(7) bond length is 1.08 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 Mn(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), 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 Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), 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 Mn(1), and one P(1) atom.