LiMo(PO4)2 crystallizes in the trigonal P3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3) and three equivalent O(1) atoms. Mo(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms 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(3) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second P site, P(2) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a linear 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(1) atom.
LiMo(PO4)2 crystallizes in the trigonal P3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3) and three equivalent O(1) atoms. The Li(1)-O(3) bond length is 1.84 Å. All Li(1)-O(1) bond lengths are 2.44 Å. Mo(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Mo(1)-O(1) bond lengths are 2.04 Å. All Mo(1)-O(4) bond lengths are 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. The P(1)-O(3) bond length is 1.47 Å. All P(1)-O(4) bond lengths are 1.58 Å. In the second P site, P(2) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. The P(2)-O(2) bond length is 1.48 Å. All P(2)-O(1) bond lengths are 1.57 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a linear 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(1) atom.