The crystal structure described by Li3Mo2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(5) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(1), and one P(2) 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) 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   8.780
_cell_length_b   8.780
_cell_length_c   8.832
_cell_angle_alpha   62.898
_cell_angle_beta   62.898
_cell_angle_gamma   61.377
_symmetry_Int_Tables_number   1
_cell_volume   506.888
_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  0.693  0.941  0.792  1.0
  Li  Li1  1  0.941  0.693  0.292  1.0
  Li  Li2  1  0.370  0.630  0.250  1.0
  Li  Li3  1  0.630  0.370  0.750  1.0
  Li  Li4  1  0.059  0.307  0.708  1.0
  Li  Li5  1  0.307  0.059  0.208  1.0
  Mo  Mo6  1  0.358  0.852  0.861  1.0
  Mo  Mo7  1  0.852  0.358  0.361  1.0
  Mo  Mo8  1  0.148  0.642  0.639  1.0
  Mo  Mo9  1  0.642  0.148  0.139  1.0
  P  P10  1  0.244  0.476  0.050  1.0
  P  P11  1  0.946  0.054  0.750  1.0
  P  P12  1  0.476  0.244  0.550  1.0
  P  P13  1  0.524  0.756  0.450  1.0
  P  P14  1  0.756  0.524  0.950  1.0
  P  P15  1  0.054  0.946  0.250  1.0
  O  O16  1  0.697  0.391  0.936  1.0
  O  O17  1  0.022  0.100  0.313  1.0
  O  O18  1  0.056  0.484  0.194  1.0
  O  O19  1  0.380  0.277  0.094  1.0
  O  O20  1  0.900  0.978  0.187  1.0
  O  O21  1  0.978  0.900  0.687  1.0
  O  O22  1  0.944  0.516  0.806  1.0
  O  O23  1  0.620  0.723  0.906  1.0
  O  O24  1  0.100  0.022  0.813  1.0
  O  O25  1  0.245  0.929  0.104  1.0
  O  O26  1  0.752  0.475  0.141  1.0
  O  O27  1  0.516  0.944  0.306  1.0
  O  O28  1  0.723  0.620  0.406  1.0
  O  O29  1  0.391  0.697  0.436  1.0
  O  O30  1  0.303  0.609  0.064  1.0
  O  O31  1  0.071  0.755  0.396  1.0
  O  O32  1  0.929  0.245  0.604  1.0
  O  O33  1  0.475  0.752  0.641  1.0
  O  O34  1  0.609  0.303  0.564  1.0
  O  O35  1  0.277  0.380  0.594  1.0
  O  O36  1  0.484  0.056  0.694  1.0
  O  O37  1  0.248  0.525  0.859  1.0
  O  O38  1  0.755  0.071  0.896  1.0
  O  O39  1  0.525  0.248  0.359  1.0
[/CIF]
.
The crystal structure described by Li3Mo2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(5) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(1), and one P(2) 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) 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   8.780
_cell_length_b   8.780
_cell_length_c   8.832
_cell_angle_alpha   62.898
_cell_angle_beta   62.898
_cell_angle_gamma   61.377
_symmetry_Int_Tables_number   1
_cell_volume   506.888
_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  0.693  0.941  0.792  1.0
  Li  Li1  1  0.941  0.693  0.292  1.0
  Li  Li2  1  0.370  0.630  0.250  1.0
  Li  Li3  1  0.630  0.370  0.750  1.0
  Li  Li4  1  0.059  0.307  0.708  1.0
  Li  Li5  1  0.307  0.059  0.208  1.0
  Mo  Mo6  1  0.358  0.852  0.861  1.0
  Mo  Mo7  1  0.852  0.358  0.361  1.0
  Mo  Mo8  1  0.148  0.642  0.639  1.0
  Mo  Mo9  1  0.642  0.148  0.139  1.0
  P  P10  1  0.244  0.476  0.050  1.0
  P  P11  1  0.946  0.054  0.750  1.0
  P  P12  1  0.476  0.244  0.550  1.0
  P  P13  1  0.524  0.756  0.450  1.0
  P  P14  1  0.756  0.524  0.950  1.0
  P  P15  1  0.054  0.946  0.250  1.0
  O  O16  1  0.697  0.391  0.936  1.0
  O  O17  1  0.022  0.100  0.313  1.0
  O  O18  1  0.056  0.484  0.194  1.0
  O  O19  1  0.380  0.277  0.094  1.0
  O  O20  1  0.900  0.978  0.187  1.0
  O  O21  1  0.978  0.900  0.687  1.0
  O  O22  1  0.944  0.516  0.806  1.0
  O  O23  1  0.620  0.723  0.906  1.0
  O  O24  1  0.100  0.022  0.813  1.0
  O  O25  1  0.245  0.929  0.104  1.0
  O  O26  1  0.752  0.475  0.141  1.0
  O  O27  1  0.516  0.944  0.306  1.0
  O  O28  1  0.723  0.620  0.406  1.0
  O  O29  1  0.391  0.697  0.436  1.0
  O  O30  1  0.303  0.609  0.064  1.0
  O  O31  1  0.071  0.755  0.396  1.0
  O  O32  1  0.929  0.245  0.604  1.0
  O  O33  1  0.475  0.752  0.641  1.0
  O  O34  1  0.609  0.303  0.564  1.0
  O  O35  1  0.277  0.380  0.594  1.0
  O  O36  1  0.484  0.056  0.694  1.0
  O  O37  1  0.248  0.525  0.859  1.0
  O  O38  1  0.755  0.071  0.896  1.0
  O  O39  1  0.525  0.248  0.359  1.0
[/CIF]
.