LiBa2Y2(Fe2O5)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(6), one O(8), and two equivalent O(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(5), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form distorted YO6 octahedra that share corners with two equivalent Fe(3)O4 trigonal pyramids, edges with two equivalent Y(2)O6 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(9), and two equivalent O(7) atoms to form FeO5 trigonal bipyramids that share corners with two equivalent Fe(1)O5 trigonal bipyramids and edges with two equivalent Y(2)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), and two equivalent O(8) atoms. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form distorted FeO4 trigonal pyramids that share corners with two equivalent Y(2)O6 octahedra and corners with two equivalent Fe(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 85°. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(2), one Fe(1), and one Fe(4) atom to form OY2Fe2 tetrahedra that share corners with two equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(3)Ba2Y2Fe2 octahedra, corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids,  an edgeedge with one O(2)Ba2Y2Fe2 octahedra, and edges with two equivalent O(7)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 5-43°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(2), one Fe(2), and one Fe(3) atom to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 trigonal pyramids, edges with two equivalent O(2)Ba2Y2Fe2 octahedra,  an edgeedge with one O(1)Y2Fe2 tetrahedra, and edges with two equivalent O(8)LiY2Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(2), two equivalent Y(1), one Fe(1), and one Fe(4) atom to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids, edges with two equivalent O(3)Ba2Y2Fe2 octahedra, and edges with two equivalent O(7)Y2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Y(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Y(1), and two equivalent Fe(4) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), one Ba(2), and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded to one Y(1), one Y(2), and two equivalent Fe(1) atoms to form distorted OY2Fe2 trigonal pyramids that share corners with two equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids, corners with two equivalent O(7)Y2Fe2 trigonal pyramids, edges with two equivalent O(3)Ba2Y2Fe2 octahedra, and edges with two equivalent O(1)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the eighth O site, O(8) is bonded to one Li(1), one Y(1), one Y(2), and two equivalent Fe(2) atoms to form distorted OLiY2Fe2 trigonal bipyramids that share corners with two equivalent O(3)Ba2Y2Fe2 octahedra, corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids, corners with two equivalent O(7)Y2Fe2 trigonal pyramids, and edges with two equivalent O(2)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Fe(2) atom.
LiBa2Y2(Fe2O5)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(6), one O(8), and two equivalent O(4) atoms. The Li(1)-O(6) bond length is 1.92 Å. The Li(1)-O(8) bond length is 2.03 Å. Both Li(1)-O(4) bond lengths are 2.13 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms. The Ba(1)-O(5) bond length is 3.22 Å. The Ba(1)-O(6) bond length is 2.86 Å. Both Ba(1)-O(10) bond lengths are 2.94 Å. Both Ba(1)-O(2) bond lengths are 2.99 Å. Both Ba(1)-O(9) bond lengths are 2.73 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms. The Ba(2)-O(5) bond length is 2.82 Å. The Ba(2)-O(6) bond length is 2.71 Å. Both Ba(2)-O(10) bond lengths are 2.79 Å. Both Ba(2)-O(3) bond lengths are 2.88 Å. Both Ba(2)-O(9) bond lengths are 3.05 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(5), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. The Y(1)-O(5) bond length is 2.40 Å. The Y(1)-O(7) bond length is 2.29 Å. The Y(1)-O(8) bond length is 2.34 Å. Both Y(1)-O(3) bond lengths are 2.33 Å. Both Y(1)-O(4) bond lengths are 2.49 Å. In the second Y site, Y(2) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form distorted YO6 octahedra that share corners with two equivalent Fe(3)O4 trigonal pyramids, edges with two equivalent Y(2)O6 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Y(2)-O(7) bond length is 2.33 Å. The Y(2)-O(8) bond length is 2.22 Å. Both Y(2)-O(1) bond lengths are 2.31 Å. Both Y(2)-O(2) bond lengths are 2.41 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(9), and two equivalent O(7) atoms to form FeO5 trigonal bipyramids that share corners with two equivalent Fe(1)O5 trigonal bipyramids and edges with two equivalent Y(2)O6 octahedra. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(9) bond length is 1.87 Å. Both Fe(1)-O(7) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), and two equivalent O(8) atoms. The Fe(2)-O(10) bond length is 1.96 Å. The Fe(2)-O(2) bond length is 2.22 Å. The Fe(2)-O(4) bond length is 2.27 Å. Both Fe(2)-O(8) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form distorted FeO4 trigonal pyramids that share corners with two equivalent Y(2)O6 octahedra and corners with two equivalent Fe(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 85°. The Fe(3)-O(2) bond length is 2.06 Å. The Fe(3)-O(4) bond length is 2.02 Å. Both Fe(3)-O(6) bond lengths are 1.98 Å. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(5) atoms. The Fe(4)-O(1) bond length is 1.97 Å. The Fe(4)-O(3) bond length is 2.53 Å. Both Fe(4)-O(5) bond lengths are 1.92 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(2), one Fe(1), and one Fe(4) atom to form OY2Fe2 tetrahedra that share corners with two equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(3)Ba2Y2Fe2 octahedra, corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids,  an edgeedge with one O(2)Ba2Y2Fe2 octahedra, and edges with two equivalent O(7)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 5-43°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(2), one Fe(2), and one Fe(3) atom to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 trigonal pyramids, edges with two equivalent O(2)Ba2Y2Fe2 octahedra,  an edgeedge with one O(1)Y2Fe2 tetrahedra, and edges with two equivalent O(8)LiY2Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(2), two equivalent Y(1), one Fe(1), and one Fe(4) atom to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids, edges with two equivalent O(3)Ba2Y2Fe2 octahedra, and edges with two equivalent O(7)Y2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Y(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Y(1), and two equivalent Fe(4) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), one Ba(2), and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded to one Y(1), one Y(2), and two equivalent Fe(1) atoms to form distorted OY2Fe2 trigonal pyramids that share corners with two equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids, corners with two equivalent O(7)Y2Fe2 trigonal pyramids, edges with two equivalent O(3)Ba2Y2Fe2 octahedra, and edges with two equivalent O(1)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the eighth O site, O(8) is bonded to one Li(1), one Y(1), one Y(2), and two equivalent Fe(2) atoms to form distorted OLiY2Fe2 trigonal bipyramids that share corners with two equivalent O(3)Ba2Y2Fe2 octahedra, corners with two equivalent O(1)Y2Fe2 tetrahedra, corners with two equivalent O(8)LiY2Fe2 trigonal bipyramids, corners with two equivalent O(7)Y2Fe2 trigonal pyramids, and edges with two equivalent O(2)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Fe(2) atom.