LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-49°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-55°. 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one P(2) atom.
LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(2) bond length is 2.41 Å. The Li(1)-O(3) bond length is 2.21 Å. The Li(1)-O(5) bond length is 1.94 Å. The Li(1)-O(6) bond length is 2.10 Å. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The Mo(1)-O(1) bond length is 2.11 Å. The Mo(1)-O(2) bond length is 2.16 Å. The Mo(1)-O(3) bond length is 2.10 Å. The Mo(1)-O(6) bond length is 2.10 Å. There is one shorter (2.18 Å) and one longer (2.20 Å) Mo(1)-O(7) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-49°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-55°. The P(2)-O(4) bond length is 1.62 Å. The P(2)-O(5) bond length is 1.49 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.58 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one P(2) atom.