Li2Mn2FeO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(4)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with three equivalent Mn(3)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids.
Li2Mn2FeO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(4) bond length is 1.97 Å. The Li(1)-O(5) bond length is 2.02 Å. The Li(1)-O(6) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(6) bond length is 2.02 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(4)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. Both Mn(1)-O(1) bond lengths are 1.88 Å. Both Mn(1)-O(5) bond lengths are 1.94 Å. Both Mn(1)-O(6) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with three equivalent Mn(3)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Both Mn(2)-O(2) bond lengths are 1.88 Å. Both Mn(2)-O(3) bond lengths are 1.94 Å. Both Mn(2)-O(4) bond lengths are 1.94 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Both Mn(3)-O(2) bond lengths are 1.88 Å. Both Mn(3)-O(3) bond lengths are 1.94 Å. Both Mn(3)-O(4) bond lengths are 1.94 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. Both Mn(4)-O(1) bond lengths are 1.88 Å. Both Mn(4)-O(5) bond lengths are 1.94 Å. Both Mn(4)-O(6) bond lengths are 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. Both Fe(1)-O(2) bond lengths are 2.05 Å. Both Fe(1)-O(3) bond lengths are 2.09 Å. Both Fe(1)-O(4) bond lengths are 2.08 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(4)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.05 Å. Both Fe(2)-O(5) bond lengths are 2.08 Å. Both Fe(2)-O(6) bond lengths are 2.08 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids.