Li2MoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.
Li2MoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(1)-O(2) bond lengths are 1.97 Å. There are two shorter (2.11 Å) and two longer (2.24 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Li(2)-O(2) bond lengths are 2.05 Å. All Li(2)-O(1) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Li(3)-O(2) bond lengths are 2.16 Å. All Li(3)-O(1) bond lengths are 2.06 Å. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Mo(1)-O(2) bond lengths are 2.01 Å. There are two shorter (1.99 Å) and two longer (2.14 Å) Mo(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.