Li2MoO4 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. 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 corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Li(2)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mo(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mo(1) atom.
Li2MoO4 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-O(4) bond length is 1.93 Å. Both Li(1)-O(1) bond lengths are 1.97 Å. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. The Li(2)-O(3) bond length is 1.94 Å. The Li(2)-O(4) bond length is 1.94 Å. There is one shorter (1.93 Å) and one longer (1.97 Å) Li(2)-O(2) bond length. 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 corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent Li(2)O4 tetrahedra. The Mo(1)-O(1) bond length is 1.77 Å. The Mo(1)-O(2) bond length is 1.77 Å. The Mo(1)-O(3) bond length is 1.77 Å. The Mo(1)-O(4) bond length is 1.76 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mo(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mo(1) atom.