Li2Fe3O4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Fe(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(1), and four equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing FeO6 octahedra. In the third Fe site, Fe(3) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form a mixture of distorted edge, face, and corner-sharing OLi2Fe5 pentagonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms.
Li2Fe3O4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Fe(3), two equivalent O(1), and two equivalent O(2) atoms. Both Li(1)-Li(2) bond lengths are 1.80 Å. Both Li(1)-Fe(3) bond lengths are 2.10 Å. Both Li(1)-O(1) bond lengths are 1.97 Å. Both Li(1)-O(2) bond lengths are 1.84 Å. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(1), and four equivalent O(2) atoms. Both Li(2)-O(1) bond lengths are 2.06 Å. All Li(2)-O(2) bond lengths are 2.31 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. Both Fe(1)-O(1) bond lengths are 2.28 Å. All Fe(1)-O(2) bond lengths are 2.21 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing FeO6 octahedra. Both Fe(2)-O(2) bond lengths are 2.09 Å. All Fe(2)-O(1) bond lengths are 2.37 Å. In the third Fe site, Fe(3) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(2), and four equivalent O(1) atoms. Both Fe(3)-O(2) bond lengths are 2.25 Å. All Fe(3)-O(1) bond lengths are 2.16 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form a mixture of distorted edge, face, and corner-sharing OLi2Fe5 pentagonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms.