Na4Li3(FeO4)2 crystallizes in the monoclinic Pc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the second Na site, Na(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with two equivalent Na(1)O6 octahedra,  an edgeedge with one Fe(1)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(7), and two equivalent O(8) atoms. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with four equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 16-43°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-52°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 34-49°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(4), one Li(3), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Li(2), one Li(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Li(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(2), one Li(3), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Li(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing ONa3LiFe trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one Li(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Na(2), two equivalent Na(3), one Li(1), one Li(2), and one Fe(2) atom to form distorted ONa3Li2Fe octahedra that share corners with two equivalent O(8)Na3Li2Fe octahedra,  a cornercorner with one O(5)Na3LiFe trigonal bipyramid, and  an edgeedge with one O(5)Na3LiFe trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°.
Na4Li3(FeO4)2 crystallizes in the monoclinic Pc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with two equivalent Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Na(1)-O(1) bond length is 2.37 Å. The Na(1)-O(3) bond length is 2.34 Å. The Na(1)-O(4) bond length is 2.48 Å. The Na(1)-O(5) bond length is 2.40 Å. The Na(1)-O(6) bond length is 2.42 Å. The Na(1)-O(7) bond length is 2.29 Å. In the second Na site, Na(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted NaO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, edges with two equivalent Na(1)O6 octahedra,  an edgeedge with one Fe(1)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Na(2)-O(2) bond length is 2.49 Å. The Na(2)-O(3) bond length is 2.49 Å. The Na(2)-O(4) bond length is 2.48 Å. The Na(2)-O(5) bond length is 2.50 Å. The Na(2)-O(6) bond length is 2.51 Å. The Na(2)-O(8) bond length is 2.41 Å. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(7), and two equivalent O(8) atoms. The Na(3)-O(6) bond length is 2.38 Å. There is one shorter (2.53 Å) and one longer (2.91 Å) Na(3)-O(7) bond length. There is one shorter (2.59 Å) and one longer (2.69 Å) Na(3)-O(8) bond length. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. The Na(4)-O(2) bond length is 2.49 Å. The Na(4)-O(3) bond length is 2.63 Å. The Na(4)-O(5) bond length is 2.37 Å. There is one shorter (2.56 Å) and one longer (2.70 Å) Na(4)-O(1) bond length. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(5), one O(7), and one O(8) atom. The Li(1)-O(5) bond length is 1.99 Å. The Li(1)-O(7) bond length is 1.88 Å. The Li(1)-O(8) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with four equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 16-43°. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(3) bond length is 1.95 Å. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(8) bond length is 1.95 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-52°. The Li(3)-O(1) bond length is 1.85 Å. The Li(3)-O(2) bond length is 1.97 Å. The Li(3)-O(4) bond length is 1.97 Å. The Li(3)-O(6) bond length is 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 34-49°. The Fe(1)-O(1) bond length is 1.74 Å. The Fe(1)-O(2) bond length is 1.80 Å. The Fe(1)-O(4) bond length is 1.81 Å. The Fe(1)-O(6) bond length is 1.76 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. The Fe(2)-O(3) bond length is 1.81 Å. The Fe(2)-O(5) bond length is 1.80 Å. The Fe(2)-O(7) bond length is 1.77 Å. The Fe(2)-O(8) bond length is 1.85 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(4), one Li(3), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Li(2), one Li(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Li(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(2), one Li(3), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Li(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing ONa3LiFe trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Li(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one Li(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Na(2), two equivalent Na(3), one Li(1), one Li(2), and one Fe(2) atom to form distorted ONa3Li2Fe octahedra that share corners with two equivalent O(8)Na3Li2Fe octahedra,  a cornercorner with one O(5)Na3LiFe trigonal bipyramid, and  an edgeedge with one O(5)Na3LiFe trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°.