LiMn2(PO4)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to one O(10), one O(11), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(9) 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,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) 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,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the third P site, P(3) is bonded to one O(12), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. In the fourth P site, P(4) is bonded to two equivalent O(10) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), 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(3), and one P(2) 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(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mn(4), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(3) atom.
LiMn2(PO4)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to one O(10), one O(11), one O(4), and one O(5) atom. The Li(1)-O(10) bond length is 2.18 Å. The Li(1)-O(11) bond length is 2.25 Å. The Li(1)-O(4) bond length is 2.17 Å. The Li(1)-O(5) bond length is 2.28 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. Both Li(2)-O(1) bond lengths are 2.62 Å. Both Li(2)-O(7) bond lengths are 2.33 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(9) 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,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. The Mn(1)-O(1) bond length is 2.00 Å. The Mn(1)-O(10) bond length is 2.01 Å. The Mn(1)-O(12) bond length is 2.18 Å. The Mn(1)-O(2) bond length is 2.05 Å. The Mn(1)-O(3) bond length is 2.06 Å. The Mn(1)-O(9) bond length is 2.24 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Mn(3)O6 octahedra. Both Mn(2)-O(5) bond lengths are 2.21 Å. Both Mn(2)-O(6) bond lengths are 2.17 Å. Both Mn(2)-O(8) bond lengths are 2.34 Å. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) 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,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. The Mn(3)-O(3) bond length is 2.27 Å. The Mn(3)-O(4) bond length is 1.99 Å. The Mn(3)-O(6) bond length is 2.15 Å. The Mn(3)-O(7) bond length is 2.00 Å. The Mn(3)-O(8) bond length is 2.07 Å. The Mn(3)-O(9) bond length is 2.06 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. Both Mn(4)-O(11) bond lengths are 2.17 Å. Both Mn(4)-O(12) bond lengths are 2.17 Å. Both Mn(4)-O(2) bond lengths are 2.34 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. Both P(2)-O(2) bond lengths are 1.55 Å. Both P(2)-O(4) bond lengths are 1.56 Å. In the third P site, P(3) is bonded to one O(12), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to two equivalent O(10) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. Both P(4)-O(10) bond lengths are 1.56 Å. Both P(4)-O(8) bond lengths are 1.56 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), 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(3), and one P(2) 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(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mn(4), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(3) atom.