LiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(14), and one O(4) atom. In the second Li site, Li(2) is bonded to one O(12), one O(6), one O(7), one O(8), and one O(9) 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(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner 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(1), 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(2)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-57°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) 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(1)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-52°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(8), 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,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-53°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(9) 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, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-61°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one P(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(3) 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(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom.
LiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(14), and one O(4) atom. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(14) bond length is 1.99 Å. The Li(1)-O(4) bond length is 2.08 Å. In the second Li site, Li(2) is bonded to one O(12), one O(6), one O(7), one O(8), and one O(9) 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(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. The Li(2)-O(12) bond length is 2.14 Å. The Li(2)-O(6) bond length is 2.11 Å. The Li(2)-O(7) bond length is 2.00 Å. The Li(2)-O(8) bond length is 2.03 Å. The Li(2)-O(9) bond length is 2.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The Mn(1)-O(10) bond length is 1.95 Å. The Mn(1)-O(11) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 2.02 Å. The Mn(1)-O(5) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 2.21 Å. The Mn(1)-O(8) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The Mn(2)-O(1) bond length is 2.26 Å. The Mn(2)-O(12) bond length is 1.98 Å. The Mn(2)-O(13) bond length is 1.93 Å. The Mn(2)-O(14) bond length is 2.39 Å. The Mn(2)-O(2) bond length is 1.96 Å. The Mn(2)-O(3) bond length is 1.93 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), 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(2)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-57°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) 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(1)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-52°. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.64 Å. The P(2)-O(7) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(11), one O(13), one O(8), 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,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-53°. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.65 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(9) 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, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-61°. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(9) bond length is 1.63 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one P(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(3) 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(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom.