LiMnPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)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(2), one O(3), one O(6), and one O(8) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), 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(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), 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 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 trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom.
LiMnPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(4) bond length is 1.98 Å. The Li(1)-O(8) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(6) bond length is 1.98 Å. The Li(2)-O(7) bond length is 1.95 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(4) bond length is 2.06 Å. The Mn(1)-O(5) bond length is 2.07 Å. The Mn(1)-O(7) bond length is 2.07 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Mn(2)-O(2) bond length is 2.08 Å. The Mn(2)-O(3) bond length is 2.11 Å. The Mn(2)-O(6) bond length is 2.06 Å. The Mn(2)-O(8) bond length is 2.09 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), 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(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), 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 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 trigonal planar geometry to one Li(2), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom.