LiMnPO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MnO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-75°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar 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 non-coplanar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom.
LiMnPO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All Li(1)-O(2) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. All Li(2)-O(3) bond lengths are 2.44 Å. All Li(2)-O(4) bond lengths are 2.40 Å. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. All Li(3)-O(1) bond lengths are 1.88 Å. Mn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MnO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-75°. The Mn(1)-O(1) bond length is 2.09 Å. The Mn(1)-O(2) bond length is 2.08 Å. The Mn(1)-O(3) bond length is 2.12 Å. The Mn(1)-O(4) bond length is 2.05 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-56°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar 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 non-coplanar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom.