The crystal structure described by Li3Mo2(PO4)3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mo(1), and one P(1) atom to form distorted corner-sharing OLi2MoP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), 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 bent 150 degrees geometry to one Mo(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.199
_cell_length_b   9.199
_cell_length_c   9.199
_cell_angle_alpha   55.763
_cell_angle_beta   55.763
_cell_angle_gamma   55.763
_symmetry_Int_Tables_number   1
_cell_volume   496.375
_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  0.733  0.076  0.335  1.0
  Li  Li1  1  0.076  0.335  0.733  1.0
  Li  Li2  1  0.335  0.733  0.076  1.0
  Li  Li3  1  0.665  0.267  0.924  1.0
  Li  Li4  1  0.924  0.665  0.267  1.0
  Li  Li5  1  0.267  0.924  0.665  1.0
  Mo  Mo6  1  0.348  0.348  0.348  1.0
  Mo  Mo7  1  0.855  0.855  0.855  1.0
  Mo  Mo8  1  0.145  0.145  0.145  1.0
  Mo  Mo9  1  0.652  0.652  0.652  1.0
  P  P10  1  0.545  0.959  0.249  1.0
  P  P11  1  0.751  0.455  0.041  1.0
  P  P12  1  0.959  0.249  0.545  1.0
  P  P13  1  0.041  0.751  0.455  1.0
  P  P14  1  0.455  0.041  0.751  1.0
  P  P15  1  0.249  0.545  0.959  1.0
  O  O16  1  0.553  0.148  0.207  1.0
  O  O17  1  0.747  0.855  0.133  1.0
  O  O18  1  0.503  0.841  0.464  1.0
  O  O19  1  0.207  0.553  0.148  1.0
  O  O20  1  0.447  0.852  0.793  1.0
  O  O21  1  0.253  0.145  0.867  1.0
  O  O22  1  0.497  0.159  0.536  1.0
  O  O23  1  0.793  0.447  0.852  1.0
  O  O24  1  0.190  0.397  0.002  1.0
  O  O25  1  0.852  0.793  0.447  1.0
  O  O26  1  0.603  0.998  0.810  1.0
  O  O27  1  0.867  0.253  0.145  1.0
  O  O28  1  0.159  0.536  0.497  1.0
  O  O29  1  0.145  0.867  0.253  1.0
  O  O30  1  0.464  0.503  0.841  1.0
  O  O31  1  0.998  0.810  0.603  1.0
  O  O32  1  0.002  0.190  0.397  1.0
  O  O33  1  0.536  0.497  0.159  1.0
  O  O34  1  0.855  0.133  0.747  1.0
  O  O35  1  0.841  0.464  0.503  1.0
  O  O36  1  0.133  0.747  0.855  1.0
  O  O37  1  0.397  0.002  0.190  1.0
  O  O38  1  0.148  0.207  0.553  1.0
  O  O39  1  0.810  0.603  0.998  1.0
[/CIF]
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The crystal structure described by Li3Mo2(PO4)3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mo(1), and one P(1) atom to form distorted corner-sharing OLi2MoP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), 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 bent 150 degrees geometry to one Mo(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.199
_cell_length_b   9.199
_cell_length_c   9.199
_cell_angle_alpha   55.763
_cell_angle_beta   55.763
_cell_angle_gamma   55.763
_symmetry_Int_Tables_number   1
_cell_volume   496.375
_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  0.733  0.076  0.335  1.0
  Li  Li1  1  0.076  0.335  0.733  1.0
  Li  Li2  1  0.335  0.733  0.076  1.0
  Li  Li3  1  0.665  0.267  0.924  1.0
  Li  Li4  1  0.924  0.665  0.267  1.0
  Li  Li5  1  0.267  0.924  0.665  1.0
  Mo  Mo6  1  0.348  0.348  0.348  1.0
  Mo  Mo7  1  0.855  0.855  0.855  1.0
  Mo  Mo8  1  0.145  0.145  0.145  1.0
  Mo  Mo9  1  0.652  0.652  0.652  1.0
  P  P10  1  0.545  0.959  0.249  1.0
  P  P11  1  0.751  0.455  0.041  1.0
  P  P12  1  0.959  0.249  0.545  1.0
  P  P13  1  0.041  0.751  0.455  1.0
  P  P14  1  0.455  0.041  0.751  1.0
  P  P15  1  0.249  0.545  0.959  1.0
  O  O16  1  0.553  0.148  0.207  1.0
  O  O17  1  0.747  0.855  0.133  1.0
  O  O18  1  0.503  0.841  0.464  1.0
  O  O19  1  0.207  0.553  0.148  1.0
  O  O20  1  0.447  0.852  0.793  1.0
  O  O21  1  0.253  0.145  0.867  1.0
  O  O22  1  0.497  0.159  0.536  1.0
  O  O23  1  0.793  0.447  0.852  1.0
  O  O24  1  0.190  0.397  0.002  1.0
  O  O25  1  0.852  0.793  0.447  1.0
  O  O26  1  0.603  0.998  0.810  1.0
  O  O27  1  0.867  0.253  0.145  1.0
  O  O28  1  0.159  0.536  0.497  1.0
  O  O29  1  0.145  0.867  0.253  1.0
  O  O30  1  0.464  0.503  0.841  1.0
  O  O31  1  0.998  0.810  0.603  1.0
  O  O32  1  0.002  0.190  0.397  1.0
  O  O33  1  0.536  0.497  0.159  1.0
  O  O34  1  0.855  0.133  0.747  1.0
  O  O35  1  0.841  0.464  0.503  1.0
  O  O36  1  0.133  0.747  0.855  1.0
  O  O37  1  0.397  0.002  0.190  1.0
  O  O38  1  0.148  0.207  0.553  1.0
  O  O39  1  0.810  0.603  0.998  1.0
[/CIF]
.