LiMnP2O7 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(13), one O(14), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(2), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Mn(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one P(1), and one P(3) atom.
LiMnP2O7 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(13), one O(14), and one O(6) atom. The Li(1)-O(12) bond length is 2.06 Å. The Li(1)-O(13) bond length is 2.06 Å. The Li(1)-O(14) bond length is 2.21 Å. The Li(1)-O(6) bond length is 2.29 Å. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(2), and one O(9) atom. The Li(2)-O(10) bond length is 1.98 Å. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(9) bond length is 2.11 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Mn(1)-O(13) bond length is 2.06 Å. The Mn(1)-O(2) bond length is 2.18 Å. The Mn(1)-O(3) bond length is 1.89 Å. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-O(6) bond length is 2.14 Å. The Mn(1)-O(7) bond length is 1.98 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Mn(2)-O(1) bond length is 2.00 Å. The Mn(2)-O(10) bond length is 2.22 Å. The Mn(2)-O(11) bond length is 2.14 Å. The Mn(2)-O(12) bond length is 1.99 Å. The Mn(2)-O(8) bond length is 1.94 Å. The Mn(2)-O(9) bond length is 2.06 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(14) bond length is 1.63 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(14) bond length is 1.64 Å. The P(3)-O(7) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. The P(4)-O(11) bond length is 1.52 Å. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(13) bond length is 1.54 Å. The P(4)-O(5) bond length is 1.61 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Mn(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one P(1), and one P(3) atom.