Li6MnO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom.
Li6MnO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Li(1)-O(2) bond length is 2.04 Å. There is one shorter (2.02 Å) and one longer (2.04 Å) Li(1)-O(1) bond length. There is one shorter (1.94 Å) and one longer (2.35 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Li(2)-O(3) bond length is 2.03 Å. There is one shorter (1.94 Å) and one longer (2.37 Å) Li(2)-O(1) bond length. There is one shorter (2.01 Å) and one longer (2.03 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Li(3)-O(1) bond length is 2.03 Å. There is one shorter (1.94 Å) and one longer (2.40 Å) Li(3)-O(2) bond length. There is one shorter (2.01 Å) and one longer (2.03 Å) Li(3)-O(3) bond length. Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mn(1)-O(1) bond lengths are 1.92 Å. Both Mn(1)-O(2) bond lengths are 1.92 Å. Both Mn(1)-O(3) bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom.