LiMo(PO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted bent 150 degrees geometry to one O(2) and one O(4) atom. Mo(1) is bonded to one O(1), one O(3), one O(5), one O(6), 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(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 26-38°. In the second P site, P(2) 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 27-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom.
LiMo(PO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted bent 150 degrees geometry to one O(2) and one O(4) atom. The Li(1)-O(2) bond length is 1.91 Å. The Li(1)-O(4) bond length is 1.83 Å. Mo(1) is bonded to one O(1), one O(3), one O(5), one O(6), 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 2.02 Å. The Mo(1)-O(3) bond length is 1.94 Å. The Mo(1)-O(5) bond length is 1.92 Å. The Mo(1)-O(6) bond length is 2.00 Å. The Mo(1)-O(7) bond length is 2.02 Å. The Mo(1)-O(8) bond length is 2.00 Å. There are two inequivalent P sites. In the first P site, P(1) 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 26-38°. The P(1)-O(4) bond length is 1.49 Å. The P(1)-O(5) bond length is 1.59 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) 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 27-39°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(3) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom.