LiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form LiO4 trigonal pyramids that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(2), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-67°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(13), one O(14), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-54°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(13), 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 40-47°. In the third P site, P(3) is bonded to one O(14), one O(3), 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,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-53°. In the fourth P site, P(4) is bonded to one O(10), one O(11), 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,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-56°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Mn(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar 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(1), one Mn(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(3) atom.
LiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form LiO4 trigonal pyramids that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. The Li(1)-O(10) bond length is 2.00 Å. The Li(1)-O(4) bond length is 1.96 Å. The Li(1)-O(6) bond length is 1.91 Å. The Li(1)-O(7) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(2), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-67°. The Li(2)-O(12) bond length is 2.40 Å. The Li(2)-O(14) bond length is 2.21 Å. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(5) bond length is 2.26 Å. The Li(2)-O(8) bond length is 2.50 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(2) bond length is 2.55 Å. The Mn(1)-O(4) bond length is 2.00 Å. The Mn(1)-O(5) bond length is 1.99 Å. The Mn(1)-O(7) bond length is 1.95 Å. The Mn(1)-O(9) bond length is 1.92 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(13), one O(14), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The Mn(2)-O(10) bond length is 1.97 Å. The Mn(2)-O(12) bond length is 2.03 Å. The Mn(2)-O(13) bond length is 1.91 Å. The Mn(2)-O(14) bond length is 2.01 Å. The Mn(2)-O(6) bond length is 2.29 Å. The Mn(2)-O(8) bond length is 2.27 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-54°. The P(1)-O(12) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.61 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(11), one O(13), 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 40-47°. The P(2)-O(1) bond length is 1.50 Å. The P(2)-O(11) bond length is 1.62 Å. The P(2)-O(13) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(14), one O(3), 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,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-53°. The P(3)-O(14) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.62 Å. The P(3)-O(7) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), 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,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-56°. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(11) bond length is 1.61 Å. The P(4)-O(2) bond length is 1.52 Å. The P(4)-O(4) bond length is 1.54 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Mn(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar 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(1), one Mn(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(3) atom.