LiMo(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(6), one O(7), and one O(8) atom. Mo(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) 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 P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom.
LiMo(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(6), one O(7), and one O(8) atom. The Li(1)-O(3) bond length is 1.87 Å. The Li(1)-O(6) bond length is 1.89 Å. The Li(1)-O(7) bond length is 2.44 Å. The Li(1)-O(8) bond length is 2.40 Å. Mo(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Mo(1)-O(1) bond length is 1.99 Å. The Mo(1)-O(2) bond length is 1.95 Å. The Mo(1)-O(4) bond length is 1.96 Å. The Mo(1)-O(5) bond length is 1.97 Å. The Mo(1)-O(7) bond length is 2.02 Å. The Mo(1)-O(8) bond length is 2.01 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.48 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.58 Å. The P(2)-O(6) bond length is 1.48 Å. The P(2)-O(8) bond length is 1.58 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) 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 P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom.