LiMn3(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one O(12) and one O(24) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(17), one O(20), one O(21), one O(4), one O(5), and one O(8) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(11), one O(15), one O(18), and one O(21) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Mn(5)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(14), one O(23), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(12), one O(22), one O(23), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(16), one O(19), one O(2), one O(22), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(5)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(17), one O(18), one O(19), one O(2), and one O(20) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(14), one O(15), one O(24), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(20), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)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 one O(11), one O(2), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(18), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-64°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(17), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. In the fifth P site, P(5) is bonded to one O(14), one O(16), one O(21), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the sixth P site, P(6) is bonded to one O(19), one O(22), one O(24), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(4), one Mn(5), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), 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(6), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(6) 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 planar geometry to one Mn(2), one Mn(6), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(6), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Mn(4) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(6), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(6), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Li(2), one Mn(5), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(5), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(4), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(5), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(6), and one P(6) atom.
LiMn3(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one O(12) and one O(24) atom. The Li(1)-O(12) bond length is 2.31 Å. The Li(1)-O(24) bond length is 2.33 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(17), one O(20), one O(21), one O(4), one O(5), and one O(8) atom. The Li(2)-O(17) bond length is 2.59 Å. The Li(2)-O(20) bond length is 2.23 Å. The Li(2)-O(21) bond length is 2.16 Å. The Li(2)-O(4) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.25 Å. The Li(2)-O(8) bond length is 2.58 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(11), one O(15), one O(18), and one O(21) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Mn(5)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(10) bond length is 2.00 Å. The Mn(1)-O(11) bond length is 2.03 Å. The Mn(1)-O(15) bond length is 2.29 Å. The Mn(1)-O(18) bond length is 2.21 Å. The Mn(1)-O(21) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(14), one O(23), one O(5), one O(6), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The Mn(2)-O(14) bond length is 2.34 Å. The Mn(2)-O(23) bond length is 2.41 Å. The Mn(2)-O(5) bond length is 2.09 Å. The Mn(2)-O(6) bond length is 2.16 Å. The Mn(2)-O(7) bond length is 2.11 Å. The Mn(2)-O(8) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded to one O(12), one O(22), one O(23), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. The Mn(3)-O(12) bond length is 1.94 Å. The Mn(3)-O(22) bond length is 2.01 Å. The Mn(3)-O(23) bond length is 2.01 Å. The Mn(3)-O(3) bond length is 2.27 Å. The Mn(3)-O(6) bond length is 2.16 Å. The Mn(3)-O(9) bond length is 1.90 Å. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(16), one O(19), one O(2), one O(22), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(5)O6 octahedra. The Mn(4)-O(13) bond length is 1.94 Å. The Mn(4)-O(16) bond length is 1.91 Å. The Mn(4)-O(19) bond length is 2.21 Å. The Mn(4)-O(2) bond length is 1.99 Å. The Mn(4)-O(22) bond length is 2.25 Å. The Mn(4)-O(3) bond length is 2.00 Å. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(17), one O(18), one O(19), one O(2), and one O(20) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. The Mn(5)-O(11) bond length is 2.32 Å. The Mn(5)-O(17) bond length is 2.04 Å. The Mn(5)-O(18) bond length is 2.11 Å. The Mn(5)-O(19) bond length is 2.15 Å. The Mn(5)-O(2) bond length is 2.41 Å. The Mn(5)-O(20) bond length is 2.05 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(14), one O(15), one O(24), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. The Mn(6)-O(10) bond length is 2.32 Å. The Mn(6)-O(14) bond length is 2.06 Å. The Mn(6)-O(15) bond length is 2.01 Å. The Mn(6)-O(24) bond length is 1.95 Å. The Mn(6)-O(4) bond length is 1.96 Å. The Mn(6)-O(7) bond length is 2.16 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(20), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)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 1.54 Å. The P(1)-O(20) 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 1.56 Å. In the second P site, P(2) is bonded to one O(11), one O(2), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. The P(2)-O(11) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.57 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(12), one O(15), one O(18), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-64°. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(15) bond length is 1.57 Å. The P(3)-O(18) bond length is 1.57 Å. The P(3)-O(8) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(17), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. The P(4)-O(10) bond length is 1.57 Å. The P(4)-O(13) bond length is 1.55 Å. The P(4)-O(17) bond length is 1.54 Å. The P(4)-O(7) bond length is 1.57 Å. In the fifth P site, P(5) is bonded to one O(14), one O(16), one O(21), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. The P(5)-O(14) bond length is 1.57 Å. The P(5)-O(16) bond length is 1.55 Å. The P(5)-O(21) bond length is 1.55 Å. The P(5)-O(23) bond length is 1.58 Å. In the sixth P site, P(6) is bonded to one O(19), one O(22), one O(24), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. The P(6)-O(19) bond length is 1.57 Å. The P(6)-O(22) bond length is 1.58 Å. The P(6)-O(24) bond length is 1.55 Å. The P(6)-O(5) bond length is 1.54 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(4), one Mn(5), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), 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(6), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(6) 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 planar geometry to one Mn(2), one Mn(6), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(6), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Mn(4) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(6), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(6), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Li(2), one Mn(5), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(5), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(4), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(5), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(6), and one P(6) atom.