Li2Mo(PO4)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(6), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom.
Li2Mo(PO4)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(6), and two equivalent O(5) atoms. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(6) bond length is 2.23 Å. Both Li(1)-O(5) bond lengths are 2.15 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. The Li(2)-O(1) bond length is 2.07 Å. The Li(2)-O(3) bond length is 1.96 Å. Both Li(2)-O(4) bond lengths are 2.28 Å. Both Li(2)-O(5) bond lengths are 2.43 Å. Mo(1) is bonded to one O(2), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. The Mo(1)-O(2) bond length is 1.99 Å. The Mo(1)-O(6) bond length is 2.03 Å. Both Mo(1)-O(4) bond lengths are 2.06 Å. Both Mo(1)-O(5) bond lengths are 2.14 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.59 Å. Both P(1)-O(4) bond lengths are 1.56 Å. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. The P(2)-O(2) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.49 Å. Both P(2)-O(5) bond lengths are 1.58 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom.