LiMo3P3O16 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(12), one O(14), one O(15), one O(5), and one O(9) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one Mo(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(13), one O(14), one O(15), one O(16), and one O(6) atom to form MoO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 31°. In the second Mo site, Mo(2) is bonded to one O(1), one O(16), one O(2), one O(3), one O(4), and one O(5) atom to form distorted MoO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  a cornercorner with one Mo(1)O5 trigonal bipyramid. In the third Mo site, Mo(3) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(14), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one Mo(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-52°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 14-56°. In the third P site, P(3) is bonded to one O(15), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, and corners with two equivalent Mo(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 33-35°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(3), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mo(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Mo(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom.
LiMo3P3O16 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(12), one O(14), one O(15), one O(5), and one O(9) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one Mo(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Li(1)-O(12) bond length is 2.19 Å. The Li(1)-O(14) bond length is 2.34 Å. The Li(1)-O(15) bond length is 2.28 Å. The Li(1)-O(5) bond length is 2.33 Å. The Li(1)-O(9) bond length is 2.19 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(13), one O(14), one O(15), one O(16), and one O(6) atom to form MoO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 31°. The Mo(1)-O(13) bond length is 1.70 Å. The Mo(1)-O(14) bond length is 2.03 Å. The Mo(1)-O(15) bond length is 2.04 Å. The Mo(1)-O(16) bond length is 1.76 Å. The Mo(1)-O(6) bond length is 2.03 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(16), one O(2), one O(3), one O(4), and one O(5) atom to form distorted MoO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  a cornercorner with one Mo(1)O5 trigonal bipyramid. The Mo(2)-O(1) bond length is 2.01 Å. The Mo(2)-O(16) bond length is 2.34 Å. The Mo(2)-O(2) bond length is 2.02 Å. The Mo(2)-O(3) bond length is 2.06 Å. The Mo(2)-O(4) bond length is 2.04 Å. The Mo(2)-O(5) bond length is 1.71 Å. In the third Mo site, Mo(3) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. The Mo(3)-O(10) bond length is 2.07 Å. The Mo(3)-O(11) bond length is 2.06 Å. The Mo(3)-O(12) bond length is 2.23 Å. The Mo(3)-O(7) bond length is 1.70 Å. The Mo(3)-O(8) bond length is 2.01 Å. The Mo(3)-O(9) bond length is 2.09 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(14), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one Mo(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-52°. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(12) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.58 Å. The P(1)-O(2) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 14-56°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(15), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, and corners with two equivalent Mo(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 33-35°. The P(3)-O(15) bond length is 1.57 Å. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(4) bond length is 1.53 Å. The P(3)-O(6) bond length is 1.56 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(3), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mo(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Mo(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom.