Li2Mo(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(15), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(16), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(3), one O(5), and one O(6) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(12), one O(13), one O(2), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(14), one O(16), one O(4), one O(5), one O(6), and one O(9) atom to form MoO6 octahedra that share  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 corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second P site, P(2) is bonded to one O(13), one O(15), one O(16), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the third P site, P(3) is bonded to one O(11), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are sixteen 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(4) 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 trigonal planar geometry to one Li(1), one Li(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mo(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Mo(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(1) 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(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mo(2), and one P(2) atom.
Li2Mo(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(15), one O(2), and one O(3) atom. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(15) bond length is 1.93 Å. The Li(1)-O(2) bond length is 2.55 Å. The Li(1)-O(3) bond length is 1.94 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(16), one O(6), and one O(7) atom. The Li(2)-O(10) bond length is 1.89 Å. The Li(2)-O(16) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.58 Å. The Li(2)-O(7) bond length is 1.98 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(4), and one O(7) atom. The Li(3)-O(10) bond length is 2.00 Å. The Li(3)-O(14) bond length is 2.01 Å. The Li(3)-O(4) bond length is 2.21 Å. The Li(3)-O(7) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(3), one O(5), and one O(6) atom. The Li(4)-O(11) bond length is 2.53 Å. The Li(4)-O(15) bond length is 2.06 Å. The Li(4)-O(3) bond length is 1.98 Å. The Li(4)-O(5) bond length is 2.29 Å. The Li(4)-O(6) bond length is 2.48 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(12), one O(13), one O(2), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Mo(1)-O(1) bond length is 2.12 Å. The Mo(1)-O(11) bond length is 2.13 Å. The Mo(1)-O(12) bond length is 2.04 Å. The Mo(1)-O(13) bond length is 2.00 Å. The Mo(1)-O(2) bond length is 2.03 Å. The Mo(1)-O(8) bond length is 2.08 Å. In the second Mo site, Mo(2) is bonded to one O(14), one O(16), one O(4), one O(5), one O(6), and one O(9) atom to form MoO6 octahedra that share  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 corners with two equivalent P(4)O4 tetrahedra. The Mo(2)-O(14) bond length is 2.11 Å. The Mo(2)-O(16) bond length is 2.18 Å. The Mo(2)-O(4) bond length is 2.03 Å. The Mo(2)-O(5) bond length is 2.06 Å. The Mo(2)-O(6) bond length is 2.06 Å. The Mo(2)-O(9) bond length is 2.02 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. The P(1)-O(12) bond length is 1.57 Å. The P(1)-O(14) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(13), one O(15), one O(16), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. The P(2)-O(13) bond length is 1.56 Å. The P(2)-O(15) bond length is 1.52 Å. The P(2)-O(16) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(11), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.59 Å. The P(3)-O(6) bond length is 1.57 Å. The P(3)-O(7) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. The P(4)-O(1) bond length is 1.55 Å. The P(4)-O(10) bond length is 1.51 Å. The P(4)-O(4) bond length is 1.58 Å. The P(4)-O(9) bond length is 1.56 Å. There are sixteen 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(4) 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 trigonal planar geometry to one Li(1), one Li(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mo(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Mo(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(1) 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(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mo(2), and one P(2) atom.