LiMoPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Mo(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. P(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. 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(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom.
LiMoPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Both Li(1)-O(1) bond lengths are 2.05 Å. Both Li(1)-O(2) bond lengths are 2.20 Å. Both Li(1)-O(3) bond lengths are 2.22 Å. Mo(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. The Mo(1)-O(2) bond length is 2.14 Å. The Mo(1)-O(4) bond length is 2.00 Å. Both Mo(1)-O(1) bond lengths are 2.06 Å. There is one shorter (1.91 Å) and one longer (1.94 Å) Mo(1)-O(3) bond length. P(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.53 Å. Both P(1)-O(1) bond lengths are 1.53 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(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom.