Li2Mo(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Li(1)O4 trigonal pyramids. P(1) 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 and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one P(1) atom.
Li2Mo(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Li(1)-O(2) bond length is 1.86 Å. All Li(1)-O(1) bond lengths are 2.12 Å. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Li(1)O4 trigonal pyramids. All Mo(1)-O(1) bond lengths are 2.08 Å. P(1) 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 and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. The P(1)-O(2) bond length is 1.49 Å. All P(1)-O(1) bond lengths are 1.58 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one P(1) atom.