The compound described by Li2Mo(PO4)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 60-83°. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 72-73°. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 34-56°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-61°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Mo(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.245
_cell_length_c   13.931
_cell_angle_alpha   83.354
_cell_angle_beta   83.354
_cell_angle_gamma   53.511
_symmetry_Int_Tables_number   1
_cell_volume   305.486
_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  0.711  0.649  0.335  1.0
  Li  Li1  1  0.649  0.711  0.835  1.0
  Li  Li2  1  0.067  0.926  0.242  1.0
  Li  Li3  1  0.926  0.067  0.742  1.0
  Mo  Mo4  1  0.001  0.001  0.002  1.0
  Mo  Mo5  1  0.001  0.001  0.502  1.0
  P  P6  1  0.689  0.631  0.118  1.0
  P  P7  1  0.631  0.689  0.618  1.0
  P  P8  1  0.354  0.327  0.386  1.0
  P  P9  1  0.327  0.354  0.886  1.0
  O  O10  1  0.454  0.772  0.035  1.0
  O  O11  1  0.037  0.340  0.915  1.0
  O  O12  1  0.940  0.695  0.088  1.0
  O  O13  1  0.340  0.037  0.415  1.0
  O  O14  1  0.515  0.156  0.799  1.0
  O  O15  1  0.259  0.869  0.622  1.0
  O  O16  1  0.549  0.224  0.971  1.0
  O  O17  1  0.182  0.720  0.872  1.0
  O  O18  1  0.695  0.940  0.588  1.0
  O  O19  1  0.756  0.520  0.716  1.0
  O  O20  1  0.224  0.549  0.471  1.0
  O  O21  1  0.520  0.756  0.216  1.0
  O  O22  1  0.720  0.182  0.372  1.0
  O  O23  1  0.869  0.259  0.122  1.0
  O  O24  1  0.156  0.515  0.299  1.0
  O  O25  1  0.772  0.454  0.535  1.0
[/CIF]
.
The compound described by Li2Mo(PO4)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 60-83°. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 72-73°. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 34-56°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-61°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Mo(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.245
_cell_length_c   13.931
_cell_angle_alpha   83.354
_cell_angle_beta   83.354
_cell_angle_gamma   53.511
_symmetry_Int_Tables_number   1
_cell_volume   305.486
_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  0.711  0.649  0.335  1.0
  Li  Li1  1  0.649  0.711  0.835  1.0
  Li  Li2  1  0.067  0.926  0.242  1.0
  Li  Li3  1  0.926  0.067  0.742  1.0
  Mo  Mo4  1  0.001  0.001  0.002  1.0
  Mo  Mo5  1  0.001  0.001  0.502  1.0
  P  P6  1  0.689  0.631  0.118  1.0
  P  P7  1  0.631  0.689  0.618  1.0
  P  P8  1  0.354  0.327  0.386  1.0
  P  P9  1  0.327  0.354  0.886  1.0
  O  O10  1  0.454  0.772  0.035  1.0
  O  O11  1  0.037  0.340  0.915  1.0
  O  O12  1  0.940  0.695  0.088  1.0
  O  O13  1  0.340  0.037  0.415  1.0
  O  O14  1  0.515  0.156  0.799  1.0
  O  O15  1  0.259  0.869  0.622  1.0
  O  O16  1  0.549  0.224  0.971  1.0
  O  O17  1  0.182  0.720  0.872  1.0
  O  O18  1  0.695  0.940  0.588  1.0
  O  O19  1  0.756  0.520  0.716  1.0
  O  O20  1  0.224  0.549  0.471  1.0
  O  O21  1  0.520  0.756  0.216  1.0
  O  O22  1  0.720  0.182  0.372  1.0
  O  O23  1  0.869  0.259  0.122  1.0
  O  O24  1  0.156  0.515  0.299  1.0
  O  O25  1  0.772  0.454  0.535  1.0
[/CIF]
.