LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. In the second P site, P(2) is bonded to one O(10), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra, and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 Mo(2) 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one Mo(2) atom.
LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Li(1)-O(11) bond lengths are 2.14 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. Both Li(1)-O(6) bond lengths are 2.27 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. The Mo(1)-O(1) bond length is 1.69 Å. The Mo(1)-O(11) bond length is 2.28 Å. The Mo(1)-O(2) bond length is 1.99 Å. The Mo(1)-O(3) bond length is 2.08 Å. The Mo(1)-O(5) bond length is 1.98 Å. The Mo(1)-O(6) bond length is 2.03 Å. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-60°. The Mo(2)-O(10) bond length is 2.00 Å. The Mo(2)-O(11) bond length is 1.81 Å. The Mo(2)-O(4) bond length is 2.18 Å. The Mo(2)-O(7) bond length is 1.71 Å. The Mo(2)-O(8) bond length is 2.11 Å. The Mo(2)-O(9) bond length is 2.02 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra, and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.55 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 Mo(2) 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one Mo(2) atom.