Li2Mn2FeO6 crystallizes in the orthorhombic Aea2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids.
Li2Mn2FeO6 crystallizes in the orthorhombic Aea2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There is one shorter (1.99 Å) and one longer (2.32 Å) Li(1)-O(2) bond length. There is one shorter (2.00 Å) and one longer (2.05 Å) Li(1)-O(3) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(2) bond lengths are 2.00 Å. Both Mn(1)-O(3) bond lengths are 1.92 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Both Mn(2)-O(1) bond lengths are 1.94 Å. Both Mn(2)-O(2) bond lengths are 1.99 Å. Both Mn(2)-O(3) bond lengths are 2.25 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(2) bond lengths are 2.08 Å. Both Fe(1)-O(3) bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids.