LiFe(Se2O5)2 crystallizes in the orthorhombic Pnc2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Se(2) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Se(2) atom.
LiFe(Se2O5)2 crystallizes in the orthorhombic Pnc2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra. Both Li(1)-O(3) bond lengths are 2.16 Å. Both Li(1)-O(4) bond lengths are 2.20 Å. Both Li(1)-O(6) bond lengths are 2.19 Å. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. Both Fe(1)-O(4) bond lengths are 2.03 Å. Both Fe(1)-O(5) bond lengths are 2.07 Å. Both Fe(1)-O(6) bond lengths are 2.06 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. The Se(1)-O(1) bond length is 1.89 Å. The Se(1)-O(3) bond length is 1.68 Å. The Se(1)-O(4) bond length is 1.74 Å. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(6) atom. The Se(2)-O(2) bond length is 1.86 Å. The Se(2)-O(5) bond length is 1.72 Å. The Se(2)-O(6) bond length is 1.71 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Se(2) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Se(2) atom.