LiIn(MoO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra, and  an edgeedge with one In(1)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form MoO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-45°. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-50°. In(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form InO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one In(1)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mo(2), and one In(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one In(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(1) and one In(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one In(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent In(1) atoms.
LiIn(MoO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra, and  an edgeedge with one In(1)O6 octahedra. The Li(1)-O(1) bond length is 2.19 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.12 Å. The Li(1)-O(7) bond length is 2.34 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form MoO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-45°. The Mo(1)-O(4) bond length is 1.76 Å. The Mo(1)-O(5) bond length is 1.80 Å. The Mo(1)-O(6) bond length is 1.80 Å. The Mo(1)-O(7) bond length is 1.83 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-50°. The Mo(2)-O(1) bond length is 1.85 Å. The Mo(2)-O(2) bond length is 1.75 Å. The Mo(2)-O(3) bond length is 1.74 Å. The Mo(2)-O(8) bond length is 1.90 Å. In(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form InO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one In(1)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The In(1)-O(1) bond length is 2.15 Å. The In(1)-O(5) bond length is 2.14 Å. The In(1)-O(6) bond length is 2.14 Å. The In(1)-O(7) bond length is 2.17 Å. There is one shorter (2.20 Å) and one longer (2.24 Å) In(1)-O(8) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mo(2), and one In(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one In(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(1) and one In(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one In(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent In(1) atoms.