LiMo(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(6) atoms. 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 two 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(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-44°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-35°. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(1) is bonded in a linear geometry to one Mo(1) and one P(2) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom.
LiMo(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(6) atoms. The Li(1)-O(4) bond length is 2.07 Å. The Li(1)-O(5) bond length is 2.50 Å. There is one shorter (1.87 Å) and one longer (2.63 Å) Li(1)-O(6) bond length. 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 two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Mo(1)-O(1) bond length is 2.13 Å. The Mo(1)-O(2) bond length is 1.71 Å. The Mo(1)-O(4) bond length is 2.16 Å. The Mo(1)-O(5) bond length is 2.06 Å. The Mo(1)-O(7) bond length is 2.05 Å. The Mo(1)-O(8) bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-44°. The P(1)-O(3) bond length is 1.63 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-35°. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(3) bond length is 1.62 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.53 Å. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(1) is bonded in a linear geometry to one Mo(1) and one P(2) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom.