Mn5Co3O16 is Rutile-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Co(3)O6 octahedra; corners with four equivalent Mn(4,5)O6 octahedra;  an edgeedge with one Mn(2)O6 octahedra;  an edgeedge with one Co(1)O6 octahedra; and  an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Mn site, Mn(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra; corners with two equivalent Co(1)O6 octahedra; corners with two equivalent Co(2)O6 octahedra;  an edgeedge with one Co(3)O6 octahedra; and edges with two equivalent Mn(4,5)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth Mn site, Mn(4,5) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra;  an edgeedge with one Mn(3)O6 octahedra; edges with two equivalent Mn(4,5)O6 octahedra; and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Co site, Co(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra;  an edgeedge with one Mn(3)O6 octahedra; and edges with four equivalent Mn(4,5)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1); one Mn(4,5); and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mn(4,5) and one Co(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1); one Mn(4,5); and one Co(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Co(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Co(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(3), one Co(1), and one Co(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(4,5) atoms. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(3); one Mn(4,5); and one Co(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(3); one Mn(4,5); and one Co(3) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to two equivalent Mn(4,5) and one Co(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Co(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(4,5) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Co(2) atom.
Mn5Co3O16 is Rutile-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Co(3)O6 octahedra; corners with four equivalent Mn(4,5)O6 octahedra;  an edgeedge with one Mn(2)O6 octahedra;  an edgeedge with one Co(1)O6 octahedra; and  an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Mn(1)-O(1) bond length is 1.97 Å. The Mn(1)-O(10) bond length is 1.92 Å. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(6) bond length is 1.97 Å. The Mn(1)-O(7) bond length is 1.93 Å. The Mn(1)-O(8) bond length is 1.93 Å. In the second Mn site, Mn(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Mn(2)-O(14) bond length is 1.93 Å. The Mn(2)-O(16) bond length is 1.93 Å. The Mn(2)-O(3) bond length is 1.91 Å. The Mn(2)-O(4) bond length is 1.90 Å. The Mn(2)-O(7) bond length is 1.93 Å. The Mn(2)-O(8) bond length is 1.93 Å. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra; corners with two equivalent Co(1)O6 octahedra; corners with two equivalent Co(2)O6 octahedra;  an edgeedge with one Co(3)O6 octahedra; and edges with two equivalent Mn(4,5)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Mn(3)-O(11) bond length is 1.93 Å. The Mn(3)-O(12) bond length is 1.93 Å. The Mn(3)-O(14) bond length is 1.95 Å. The Mn(3)-O(15) bond length is 1.94 Å. The Mn(3)-O(16) bond length is 1.95 Å. The Mn(3)-O(9) bond length is 1.98 Å. In the fourth Mn site, Mn(4,5) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra;  an edgeedge with one Mn(3)O6 octahedra; edges with two equivalent Mn(4,5)O6 octahedra; and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Mn(4,5)-O(1) bond length is 1.93 Å. The Mn(4,5)-O(10) bond length is 1.91 Å. The Mn(4,5)-O(11) bond length is 1.94 Å. The Mn(4,5)-O(13) bond length is 1.91 Å. The Mn(4,5)-O(15) bond length is 1.93 Å. The Mn(4,5)-O(5) bond length is 1.91 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Co(1)-O(14) bond length is 1.83 Å. The Co(1)-O(2) bond length is 1.90 Å. The Co(1)-O(3) bond length is 1.89 Å. The Co(1)-O(4) bond length is 1.90 Å. The Co(1)-O(7) bond length is 1.90 Å. The Co(1)-O(9) bond length is 1.86 Å. In the second Co site, Co(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Co(2)-O(16) bond length is 1.83 Å. The Co(2)-O(2) bond length is 1.90 Å. The Co(2)-O(3) bond length is 1.89 Å. The Co(2)-O(4) bond length is 1.90 Å. The Co(2)-O(8) bond length is 1.90 Å. The Co(2)-O(9) bond length is 1.87 Å. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra;  an edgeedge with one Mn(3)O6 octahedra; and edges with four equivalent Mn(4,5)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Co(3)-O(1) bond length is 1.84 Å. The Co(3)-O(11) bond length is 1.90 Å. The Co(3)-O(12) bond length is 1.90 Å. The Co(3)-O(13) bond length is 1.90 Å. The Co(3)-O(5) bond length is 1.91 Å. The Co(3)-O(6) bond length is 1.84 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1); one Mn(4,5); and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mn(4,5) and one Co(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1); one Mn(4,5); and one Co(3) atom. The O(6)-Mn(4,5) bond length is 1.93 Å. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Co(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Co(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(3), one Co(1), and one Co(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(4,5) atoms. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(3); one Mn(4,5); and one Co(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(3); one Mn(4,5); and one Co(3) atom. The O(12)-Mn(4,5) bond length is 1.94 Å. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to two equivalent Mn(4,5) and one Co(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Co(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(4,5) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Co(2) atom.