LiMo2PO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(15), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-79°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(12), one O(13), one O(7), and one O(8) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(12), one O(16), one O(8), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. In the second Mo site, Mo(2) is bonded to one O(1), one O(15), one O(4), one O(6), and two equivalent O(14) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with three equivalent Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. In the third Mo site, Mo(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(16), and one O(9) atom to form MoO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°. In the second P site, P(2) is bonded to one O(13), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°. 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 Mo(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(1), and one Mo(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Mo(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to two equivalent Mo(2) atoms. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Mo(1) and one Mo(3) atom.
LiMo2PO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(15), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-79°. The Li(1)-O(10) bond length is 2.08 Å. The Li(1)-O(15) bond length is 2.11 Å. The Li(1)-O(3) bond length is 2.13 Å. The Li(1)-O(4) bond length is 2.11 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(12), one O(13), one O(7), and one O(8) atom. The Li(2)-O(12) bond length is 2.09 Å. The Li(2)-O(13) bond length is 2.14 Å. The Li(2)-O(7) bond length is 2.07 Å. The Li(2)-O(8) bond length is 2.12 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(12), one O(16), one O(8), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. The Mo(1)-O(11) bond length is 1.90 Å. The Mo(1)-O(12) bond length is 2.03 Å. The Mo(1)-O(16) bond length is 2.05 Å. The Mo(1)-O(8) bond length is 2.08 Å. There is one shorter (1.84 Å) and one longer (2.01 Å) Mo(1)-O(2) bond length. In the second Mo site, Mo(2) is bonded to one O(1), one O(15), one O(4), one O(6), and two equivalent O(14) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with three equivalent Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. The Mo(2)-O(1) bond length is 2.05 Å. The Mo(2)-O(15) bond length is 2.08 Å. The Mo(2)-O(4) bond length is 2.04 Å. The Mo(2)-O(6) bond length is 1.90 Å. There is one shorter (1.84 Å) and one longer (2.01 Å) Mo(2)-O(14) bond length. In the third Mo site, Mo(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(16), and one O(9) atom to form MoO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. The Mo(3)-O(10) bond length is 2.19 Å. The Mo(3)-O(11) bond length is 1.96 Å. The Mo(3)-O(12) bond length is 1.89 Å. The Mo(3)-O(13) bond length is 2.15 Å. The Mo(3)-O(16) bond length is 1.80 Å. The Mo(3)-O(9) bond length is 2.11 Å. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. The Mo(4)-O(1) bond length is 1.80 Å. The Mo(4)-O(3) bond length is 2.15 Å. The Mo(4)-O(4) bond length is 1.89 Å. The Mo(4)-O(5) bond length is 2.11 Å. The Mo(4)-O(6) bond length is 1.96 Å. The Mo(4)-O(7) bond length is 2.19 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°. The P(1)-O(10) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(13), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-50°. The P(2)-O(13) bond length is 1.55 Å. The P(2)-O(15) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.57 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 Mo(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(1), and one Mo(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Mo(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to two equivalent Mo(2) atoms. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Mo(1) and one Mo(3) atom.