LiMn2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. In the second P site, P(2) is bonded to one O(1), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(2), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are twelve 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(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom.
LiMn2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(11) bond length is 2.47 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.05 Å. The Li(1)-O(4) bond length is 2.09 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 2.01 Å. The Mn(1)-O(5) bond length is 1.89 Å. The Mn(1)-O(8) bond length is 1.94 Å. The Mn(1)-O(9) bond length is 1.93 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(10) bond length is 1.90 Å. The Mn(2)-O(11) bond length is 1.95 Å. The Mn(2)-O(12) bond length is 1.89 Å. The Mn(2)-O(6) bond length is 1.94 Å. The Mn(2)-O(7) bond length is 1.89 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-45°. The P(2)-O(1) bond length is 1.56 Å. The P(2)-O(12) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(2), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(2) bond length is 1.58 Å. The P(3)-O(9) bond length is 1.53 Å. There are twelve 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(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom.