The crystal structure described by Li2Mo(PO4)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. Mo(1) is bonded to one O(1), one O(2), one O(4), 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 and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) 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(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), 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 Crystallographic Information File (CIF) [CIF]
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.749
_cell_length_b   5.009
_cell_length_c   6.925
_cell_angle_alpha   84.056
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.882
_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  0.637  0.750  0.904  1.0
  Li  Li1  1  0.493  0.249  0.738  1.0
  Li  Li2  1  0.137  0.250  0.096  1.0
  Li  Li3  1  0.993  0.751  0.262  1.0
  Mo  Mo4  1  1.000  0.760  0.739  1.0
  Mo  Mo5  1  0.500  0.240  0.261  1.0
  P  P6  1  0.680  0.703  0.482  1.0
  P  P7  1  0.180  0.297  0.518  1.0
  P  P8  1  0.824  0.212  0.979  1.0
  P  P9  1  0.324  0.788  0.021  1.0
  O  O10  1  0.363  0.481  0.070  1.0
  O  O11  1  0.648  0.188  0.023  1.0
  O  O12  1  0.424  0.903  0.855  1.0
  O  O13  1  0.139  0.433  0.705  1.0
  O  O14  1  0.624  0.003  0.448  1.0
  O  O15  1  0.358  0.292  0.501  1.0
  O  O16  1  0.845  0.058  0.795  1.0
  O  O17  1  0.124  0.997  0.552  1.0
  O  O18  1  0.345  0.942  0.205  1.0
  O  O19  1  0.863  0.519  0.930  1.0
  O  O20  1  0.924  0.097  0.145  1.0
  O  O21  1  0.110  0.433  0.334  1.0
  O  O22  1  0.610  0.567  0.666  1.0
  O  O23  1  0.858  0.708  0.499  1.0
  O  O24  1  0.148  0.812  0.977  1.0
  O  O25  1  0.639  0.567  0.295  1.0
[/CIF]
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The crystal structure described by Li2Mo(PO4)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. Mo(1) is bonded to one O(1), one O(2), one O(4), 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 and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mo(1) 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(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), 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 Crystallographic Information File (CIF) [CIF]
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.749
_cell_length_b   5.009
_cell_length_c   6.925
_cell_angle_alpha   84.056
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.882
_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  0.637  0.750  0.904  1.0
  Li  Li1  1  0.493  0.249  0.738  1.0
  Li  Li2  1  0.137  0.250  0.096  1.0
  Li  Li3  1  0.993  0.751  0.262  1.0
  Mo  Mo4  1  1.000  0.760  0.739  1.0
  Mo  Mo5  1  0.500  0.240  0.261  1.0
  P  P6  1  0.680  0.703  0.482  1.0
  P  P7  1  0.180  0.297  0.518  1.0
  P  P8  1  0.824  0.212  0.979  1.0
  P  P9  1  0.324  0.788  0.021  1.0
  O  O10  1  0.363  0.481  0.070  1.0
  O  O11  1  0.648  0.188  0.023  1.0
  O  O12  1  0.424  0.903  0.855  1.0
  O  O13  1  0.139  0.433  0.705  1.0
  O  O14  1  0.624  0.003  0.448  1.0
  O  O15  1  0.358  0.292  0.501  1.0
  O  O16  1  0.845  0.058  0.795  1.0
  O  O17  1  0.124  0.997  0.552  1.0
  O  O18  1  0.345  0.942  0.205  1.0
  O  O19  1  0.863  0.519  0.930  1.0
  O  O20  1  0.924  0.097  0.145  1.0
  O  O21  1  0.110  0.433  0.334  1.0
  O  O22  1  0.610  0.567  0.666  1.0
  O  O23  1  0.858  0.708  0.499  1.0
  O  O24  1  0.148  0.812  0.977  1.0
  O  O25  1  0.639  0.567  0.295  1.0
[/CIF]
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