LiFeSnO4 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with four equivalent Sn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Sn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Sn(1) atom to form distorted OLi2Fe2Sn square pyramids that share corners with two equivalent O(4)LiFeSn2 tetrahedra, corners with two equivalent O(3)LiFeSn2 trigonal pyramids, edges with two equivalent O(1)Li2Fe2Sn square pyramids, edges with two equivalent O(4)LiFeSn2 tetrahedra, and edges with two equivalent O(3)LiFeSn2 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Sn(1) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and two equivalent Sn(1) atoms to form OLiFeSn2 trigonal pyramids that share corners with two equivalent O(1)Li2Fe2Sn square pyramids, corners with four equivalent O(4)LiFeSn2 tetrahedra, corners with two equivalent O(3)LiFeSn2 trigonal pyramids, edges with two equivalent O(1)Li2Fe2Sn square pyramids, and  an edgeedge with one O(4)LiFeSn2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Fe(1), and two equivalent Sn(1) atoms to form distorted OLiFeSn2 tetrahedra that share corners with two equivalent O(1)Li2Fe2Sn square pyramids, corners with two equivalent O(4)LiFeSn2 tetrahedra, corners with four equivalent O(3)LiFeSn2 trigonal pyramids, edges with two equivalent O(1)Li2Fe2Sn square pyramids, and  an edgeedge with one O(3)LiFeSn2 trigonal pyramid.
LiFeSnO4 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. The Li(1)-O(3) bond length is 1.90 Å. The Li(1)-O(4) bond length is 2.25 Å. Both Li(1)-O(1) bond lengths are 2.08 Å. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with four equivalent Sn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Fe(1)-O(3) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.02 Å. Both Fe(1)-O(1) bond lengths are 2.16 Å. Both Fe(1)-O(2) bond lengths are 2.00 Å. Sn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Sn(1)-O(1) bond length is 2.11 Å. The Sn(1)-O(2) bond length is 2.07 Å. Both Sn(1)-O(3) bond lengths are 2.10 Å. Both Sn(1)-O(4) bond lengths are 2.10 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Sn(1) atom to form distorted OLi2Fe2Sn square pyramids that share corners with two equivalent O(4)LiFeSn2 tetrahedra, corners with two equivalent O(3)LiFeSn2 trigonal pyramids, edges with two equivalent O(1)Li2Fe2Sn square pyramids, edges with two equivalent O(4)LiFeSn2 tetrahedra, and edges with two equivalent O(3)LiFeSn2 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Sn(1) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and two equivalent Sn(1) atoms to form OLiFeSn2 trigonal pyramids that share corners with two equivalent O(1)Li2Fe2Sn square pyramids, corners with four equivalent O(4)LiFeSn2 tetrahedra, corners with two equivalent O(3)LiFeSn2 trigonal pyramids, edges with two equivalent O(1)Li2Fe2Sn square pyramids, and  an edgeedge with one O(4)LiFeSn2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Fe(1), and two equivalent Sn(1) atoms to form distorted OLiFeSn2 tetrahedra that share corners with two equivalent O(1)Li2Fe2Sn square pyramids, corners with two equivalent O(4)LiFeSn2 tetrahedra, corners with four equivalent O(3)LiFeSn2 trigonal pyramids, edges with two equivalent O(1)Li2Fe2Sn square pyramids, and  an edgeedge with one O(3)LiFeSn2 trigonal pyramid.