LiMn3O6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one O(10), one O(4), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(13), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one O(15), one O(16), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(20) atom. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(3) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(4) atom. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one O(24), one O(3), one O(4), one O(5), and one O(6) atom. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(23), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(17), and one O(7) atom. In the eighth Mn site, Mn(8) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(18), and one O(8) atom. In the ninth Mn site, Mn(9) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(16), one O(17), one O(18), and one O(19) atom. In the tenth Mn site, Mn(10) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(16), one O(17), one O(18), and one O(20) atom. In the eleventh Mn site, Mn(11) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. In the twelfth Mn site, Mn(12) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(17), one O(19), one O(20), one O(21), and one O(22) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(12), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mn(4), one Mn(5), one Mn(6), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Mn(5), one Mn(6), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Mn(4), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Mn(5), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(2), one Mn(10), one Mn(7), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(7), one Mn(8), and one Mn(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(11), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(12), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Mn(10), one Mn(12), one Mn(7), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(10), one Mn(8), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Li(4), one Mn(10), one Mn(11), and one Mn(12) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(11), and one Mn(12) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Li(3), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom.
LiMn3O6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one O(10), one O(4), one O(7), and one O(9) atom. The Li(1)-O(10) bond length is 2.26 Å. The Li(1)-O(4) bond length is 1.29 Å. The Li(1)-O(7) bond length is 2.64 Å. The Li(1)-O(9) bond length is 2.16 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(13), one O(7), and one O(8) atom. The Li(2)-O(13) bond length is 1.30 Å. The Li(2)-O(7) bond length is 2.32 Å. The Li(2)-O(8) bond length is 2.33 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one O(15), one O(16), and one O(22) atom. The Li(3)-O(15) bond length is 2.33 Å. The Li(3)-O(16) bond length is 2.17 Å. The Li(3)-O(22) bond length is 1.27 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(20) atom. The Li(4)-O(1) bond length is 2.29 Å. The Li(4)-O(2) bond length is 2.30 Å. The Li(4)-O(20) bond length is 1.29 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(3) atom. The Mn(1)-O(1) bond length is 2.30 Å. The Mn(1)-O(2) bond length is 2.05 Å. The Mn(1)-O(21) bond length is 2.30 Å. The Mn(1)-O(23) bond length is 2.31 Å. The Mn(1)-O(24) bond length is 2.05 Å. The Mn(1)-O(3) bond length is 2.29 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(4) atom. The Mn(2)-O(1) bond length is 1.85 Å. The Mn(2)-O(2) bond length is 1.85 Å. The Mn(2)-O(22) bond length is 2.16 Å. The Mn(2)-O(23) bond length is 1.81 Å. The Mn(2)-O(24) bond length is 1.85 Å. The Mn(2)-O(4) bond length is 2.19 Å. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one O(24), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(3)-O(24) bond length is 2.35 Å. The Mn(3)-O(3) bond length is 1.91 Å. The Mn(3)-O(4) bond length is 2.00 Å. The Mn(3)-O(5) bond length is 2.04 Å. The Mn(3)-O(6) bond length is 1.88 Å. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(23), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. The Mn(4)-O(23) bond length is 2.34 Å. The Mn(4)-O(3) bond length is 1.87 Å. The Mn(4)-O(4) bond length is 2.02 Å. The Mn(4)-O(5) bond length is 2.01 Å. The Mn(4)-O(6) bond length is 1.91 Å. The Mn(4)-O(7) bond length is 2.70 Å. The Mn(4)-O(9) bond length is 2.33 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. The Mn(5)-O(10) bond length is 2.05 Å. The Mn(5)-O(11) bond length is 2.40 Å. The Mn(5)-O(6) bond length is 2.41 Å. The Mn(5)-O(7) bond length is 2.01 Å. The Mn(5)-O(8) bond length is 2.06 Å. The Mn(5)-O(9) bond length is 1.88 Å. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. The Mn(6)-O(10) bond length is 2.08 Å. The Mn(6)-O(12) bond length is 2.17 Å. The Mn(6)-O(5) bond length is 2.16 Å. The Mn(6)-O(7) bond length is 2.14 Å. The Mn(6)-O(8) bond length is 1.91 Å. The Mn(6)-O(9) bond length is 1.94 Å. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(17), and one O(7) atom. The Mn(7)-O(11) bond length is 1.83 Å. The Mn(7)-O(12) bond length is 2.16 Å. The Mn(7)-O(13) bond length is 2.14 Å. The Mn(7)-O(14) bond length is 1.88 Å. The Mn(7)-O(17) bond length is 2.37 Å. The Mn(7)-O(7) bond length is 2.47 Å. In the eighth Mn site, Mn(8) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(18), and one O(8) atom. The Mn(8)-O(11) bond length is 1.85 Å. The Mn(8)-O(12) bond length is 2.03 Å. The Mn(8)-O(13) bond length is 2.08 Å. The Mn(8)-O(14) bond length is 1.85 Å. The Mn(8)-O(18) bond length is 2.38 Å. The Mn(8)-O(8) bond length is 2.40 Å. In the ninth Mn site, Mn(9) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(16), one O(17), one O(18), and one O(19) atom. The Mn(9)-O(14) bond length is 2.32 Å. The Mn(9)-O(15) bond length is 2.10 Å. The Mn(9)-O(16) bond length is 1.91 Å. The Mn(9)-O(17) bond length is 2.05 Å. The Mn(9)-O(18) bond length is 2.04 Å. The Mn(9)-O(19) bond length is 2.32 Å. In the tenth Mn site, Mn(10) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(16), one O(17), one O(18), and one O(20) atom. The Mn(10)-O(13) bond length is 2.19 Å. The Mn(10)-O(15) bond length is 1.85 Å. The Mn(10)-O(16) bond length is 1.96 Å. The Mn(10)-O(17) bond length is 1.89 Å. The Mn(10)-O(18) bond length is 1.90 Å. The Mn(10)-O(20) bond length is 2.16 Å. In the eleventh Mn site, Mn(11) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. The Mn(11)-O(15) bond length is 2.39 Å. The Mn(11)-O(19) bond length is 1.86 Å. The Mn(11)-O(2) bond length is 2.36 Å. The Mn(11)-O(20) bond length is 2.05 Å. The Mn(11)-O(21) bond length is 1.86 Å. The Mn(11)-O(22) bond length is 1.98 Å. In the twelfth Mn site, Mn(12) is bonded in a 6-coordinate geometry to one O(1), one O(16), one O(17), one O(19), one O(20), one O(21), and one O(22) atom. The Mn(12)-O(1) bond length is 2.33 Å. The Mn(12)-O(16) bond length is 2.30 Å. The Mn(12)-O(17) bond length is 2.66 Å. The Mn(12)-O(19) bond length is 2.06 Å. The Mn(12)-O(20) bond length is 2.16 Å. The Mn(12)-O(21) bond length is 2.06 Å. The Mn(12)-O(22) bond length is 2.08 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(12), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mn(4), one Mn(5), one Mn(6), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Mn(5), one Mn(6), and one Mn(8) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Mn(4), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Mn(5), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(2), one Mn(10), one Mn(7), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mn(7), one Mn(8), and one Mn(9) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(11), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Mn(10), one Mn(12), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Mn(10), one Mn(12), one Mn(7), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(10), one Mn(8), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Li(4), one Mn(10), one Mn(11), and one Mn(12) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(11), and one Mn(12) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Li(3), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom.