Cs3Li2Fe(MoO4)4 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with four equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Cs(2)O12 cuboctahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. In the second Cs site, Cs(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with eight equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Li(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with two equivalent Cs(1)O12 cuboctahedra, and edges with two equivalent Cs(2)O12 cuboctahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share  a cornercorner with one Cs(2)O12 cuboctahedra, corners with two equivalent Cs(1)O12 cuboctahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cs(2)O12 cuboctahedra, and edges with two equivalent Cs(1)O12 cuboctahedra. Fe(1) is bonded to four equivalent O(4) atoms to form FeO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with four equivalent Cs(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom.
Cs3Li2Fe(MoO4)4 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with four equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Cs(2)O12 cuboctahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. Both Cs(1)-O(1) bond lengths are 3.40 Å. Both Cs(1)-O(2) bond lengths are 3.33 Å. There are two shorter (3.34 Å) and two longer (3.54 Å) Cs(1)-O(3) bond lengths. There are two shorter (3.42 Å) and two longer (3.44 Å) Cs(1)-O(4) bond lengths. In the second Cs site, Cs(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CsO12 cuboctahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with eight equivalent Cs(1)O12 cuboctahedra, edges with four equivalent Li(1)O4 tetrahedra, and edges with four equivalent Mo(1)O4 tetrahedra. All Cs(2)-O(1) bond lengths are 3.40 Å. All Cs(2)-O(2) bond lengths are 3.43 Å. All Cs(2)-O(3) bond lengths are 3.45 Å. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra, edges with two equivalent Cs(1)O12 cuboctahedra, and edges with two equivalent Cs(2)O12 cuboctahedra. Both Li(1)-O(1) bond lengths are 1.99 Å. Both Li(1)-O(2) bond lengths are 1.99 Å. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share  a cornercorner with one Cs(2)O12 cuboctahedra, corners with two equivalent Cs(1)O12 cuboctahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cs(2)O12 cuboctahedra, and edges with two equivalent Cs(1)O12 cuboctahedra. The Mo(1)-O(1) bond length is 1.78 Å. The Mo(1)-O(2) bond length is 1.78 Å. The Mo(1)-O(3) bond length is 1.76 Å. The Mo(1)-O(4) bond length is 1.89 Å. Fe(1) is bonded to four equivalent O(4) atoms to form FeO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with four equivalent Cs(1)O12 cuboctahedra. All Fe(1)-O(4) bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Li(1), and one Mo(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom.