The structure described by Li3Mo2(PO4)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(7), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(2)O6 octahedra, and  an edgeedge with one Mo(3)O6 octahedra. In the second Li site, Li(2) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-79°. In the third Li site, Li(3) is bonded to one O(7), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-80°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Mo(3)O6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, corners with six equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. In the third Mo site, Mo(3) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Mo(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(9), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second P site, P(2) is bonded to one O(6), one O(7), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the third P site, P(3) is bonded to one O(5), one O(8), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Mo(3), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2MoP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one P(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mo(2), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2MoP tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.012
_cell_length_c   19.363
_cell_angle_alpha   89.885
_cell_angle_beta   89.885
_cell_angle_gamma   66.279
_symmetry_Int_Tables_number   1
_cell_volume   445.307
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  1.000  1.000  0.836  1.0
  Li  Li1  1  0.668  0.668  0.911  1.0
  Li  Li2  1  0.666  0.666  0.239  1.0
  Li  Li3  1  0.334  0.334  0.761  1.0
  Li  Li4  1  0.332  0.332  0.089  1.0
  Li  Li5  1  0.000  0.000  0.164  1.0
  Mo  Mo6  1  0.000  0.000  0.500  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  Mo  Mo8  1  0.997  0.997  0.329  1.0
  Mo  Mo9  1  0.003  0.003  0.671  1.0
  P  P10  1  0.347  0.347  0.248  1.0
  P  P11  1  0.352  0.352  0.920  1.0
  P  P12  1  0.352  0.352  0.588  1.0
  P  P13  1  0.648  0.648  0.080  1.0
  P  P14  1  0.648  0.648  0.412  1.0
  P  P15  1  0.653  0.653  0.752  1.0
  O  O16  1  0.309  0.763  0.750  1.0
  O  O17  1  0.698  0.228  0.585  1.0
  O  O18  1  0.695  0.241  0.920  1.0
  O  O19  1  0.759  0.305  0.080  1.0
  O  O20  1  0.302  0.772  0.415  1.0
  O  O21  1  0.228  0.698  0.585  1.0
  O  O22  1  0.241  0.695  0.920  1.0
  O  O23  1  0.305  0.759  0.080  1.0
  O  O24  1  0.772  0.302  0.415  1.0
  O  O25  1  0.237  0.691  0.250  1.0
  O  O26  1  0.756  0.756  0.687  1.0
  O  O27  1  0.754  0.754  0.475  1.0
  O  O28  1  0.746  0.746  0.012  1.0
  O  O29  1  0.753  0.753  0.144  1.0
  O  O30  1  0.691  0.237  0.250  1.0
  O  O31  1  0.738  0.738  0.343  1.0
  O  O32  1  0.262  0.262  0.657  1.0
  O  O33  1  0.249  0.249  0.182  1.0
  O  O34  1  0.247  0.247  0.856  1.0
  O  O35  1  0.254  0.254  0.988  1.0
  O  O36  1  0.246  0.246  0.525  1.0
  O  O37  1  0.244  0.244  0.313  1.0
  O  O38  1  0.763  0.309  0.750  1.0
  O  O39  1  0.751  0.751  0.818  1.0
[/CIF]
.
The structure described by Li3Mo2(PO4)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(7), one O(9), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(2)O6 octahedra, and  an edgeedge with one Mo(3)O6 octahedra. In the second Li site, Li(2) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-79°. In the third Li site, Li(3) is bonded to one O(7), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-80°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Mo(3)O6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, corners with six equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. In the third Mo site, Mo(3) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Mo(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(9), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second P site, P(2) is bonded to one O(6), one O(7), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the third P site, P(3) is bonded to one O(5), one O(8), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Mo(3), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2MoP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one P(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mo(2), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2MoP tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.012
_cell_length_c   19.363
_cell_angle_alpha   89.885
_cell_angle_beta   89.885
_cell_angle_gamma   66.279
_symmetry_Int_Tables_number   1
_cell_volume   445.307
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  1.000  1.000  0.836  1.0
  Li  Li1  1  0.668  0.668  0.911  1.0
  Li  Li2  1  0.666  0.666  0.239  1.0
  Li  Li3  1  0.334  0.334  0.761  1.0
  Li  Li4  1  0.332  0.332  0.089  1.0
  Li  Li5  1  0.000  0.000  0.164  1.0
  Mo  Mo6  1  0.000  0.000  0.500  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  Mo  Mo8  1  0.997  0.997  0.329  1.0
  Mo  Mo9  1  0.003  0.003  0.671  1.0
  P  P10  1  0.347  0.347  0.248  1.0
  P  P11  1  0.352  0.352  0.920  1.0
  P  P12  1  0.352  0.352  0.588  1.0
  P  P13  1  0.648  0.648  0.080  1.0
  P  P14  1  0.648  0.648  0.412  1.0
  P  P15  1  0.653  0.653  0.752  1.0
  O  O16  1  0.309  0.763  0.750  1.0
  O  O17  1  0.698  0.228  0.585  1.0
  O  O18  1  0.695  0.241  0.920  1.0
  O  O19  1  0.759  0.305  0.080  1.0
  O  O20  1  0.302  0.772  0.415  1.0
  O  O21  1  0.228  0.698  0.585  1.0
  O  O22  1  0.241  0.695  0.920  1.0
  O  O23  1  0.305  0.759  0.080  1.0
  O  O24  1  0.772  0.302  0.415  1.0
  O  O25  1  0.237  0.691  0.250  1.0
  O  O26  1  0.756  0.756  0.687  1.0
  O  O27  1  0.754  0.754  0.475  1.0
  O  O28  1  0.746  0.746  0.012  1.0
  O  O29  1  0.753  0.753  0.144  1.0
  O  O30  1  0.691  0.237  0.250  1.0
  O  O31  1  0.738  0.738  0.343  1.0
  O  O32  1  0.262  0.262  0.657  1.0
  O  O33  1  0.249  0.249  0.182  1.0
  O  O34  1  0.247  0.247  0.856  1.0
  O  O35  1  0.254  0.254  0.988  1.0
  O  O36  1  0.246  0.246  0.525  1.0
  O  O37  1  0.244  0.244  0.313  1.0
  O  O38  1  0.763  0.309  0.750  1.0
  O  O39  1  0.751  0.751  0.818  1.0
[/CIF]
.