LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) 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(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-59°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(7) 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 40-55°. There are seven 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 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 distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) 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.
LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 2.17 Å. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.17 Å. There is one shorter (2.26 Å) and one longer (2.52 Å) Li(1)-O(2) bond length. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) 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 2.12 Å. The Mo(1)-O(2) bond length is 2.19 Å. The Mo(1)-O(3) bond length is 2.12 Å. The Mo(1)-O(4) bond length is 2.21 Å. The Mo(1)-O(6) bond length is 2.08 Å. The Mo(1)-O(7) bond length is 2.08 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-59°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.62 Å. The P(1)-O(6) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(7) 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 40-55°. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.62 Å. The P(2)-O(7) bond length is 1.51 Å. There are seven 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 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 distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) 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.