LiMnPO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(9) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-54°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar 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 Mn(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom.
LiMnPO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(9) atoms. The Li(1)-O(2) bond length is 2.10 Å. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-O(6) bond length is 2.30 Å. There is one shorter (2.20 Å) and one longer (2.21 Å) Li(1)-O(9) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. The Li(2)-O(1) bond length is 2.16 Å. The Li(2)-O(10) bond length is 2.09 Å. The Li(2)-O(4) bond length is 2.12 Å. The Li(2)-O(7) bond length is 2.37 Å. The Li(2)-O(8) bond length is 1.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. The Mn(1)-O(10) bond length is 1.97 Å. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(3) bond length is 1.86 Å. The Mn(1)-O(4) bond length is 1.98 Å. The Mn(1)-O(5) bond length is 1.93 Å. The Mn(1)-O(8) bond length is 1.86 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. The Mn(2)-O(1) bond length is 1.96 Å. The Mn(2)-O(3) bond length is 1.85 Å. The Mn(2)-O(6) bond length is 1.95 Å. The Mn(2)-O(7) bond length is 1.94 Å. The Mn(2)-O(8) bond length is 1.85 Å. The Mn(2)-O(9) bond length is 2.00 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-54°. 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(4) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.56 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar 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 Mn(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom.