The compound described by Li2Mo(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Li(1)O4 trigonal pyramids. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) 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   4.946
_cell_length_b   4.946
_cell_length_c   7.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   157.785
_cell_formula_units_Z   1
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  0.333  0.667  0.189  1.0
  Li  Li1  1  0.667  0.333  0.811  1.0
  Mo  Mo2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.333  0.667  0.740  1.0
  P  P4  1  0.667  0.333  0.260  1.0
  O  O5  1  0.046  0.686  0.664  1.0
  O  O6  1  0.314  0.360  0.664  1.0
  O  O7  1  0.667  0.333  0.061  1.0
  O  O8  1  0.640  0.954  0.664  1.0
  O  O9  1  0.686  0.640  0.336  1.0
  O  O10  1  0.954  0.314  0.336  1.0
  O  O11  1  0.333  0.667  0.939  1.0
  O  O12  1  0.360  0.046  0.336  1.0
[/CIF]
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The compound described by Li2Mo(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Li(1)O4 trigonal pyramids. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) 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   4.946
_cell_length_b   4.946
_cell_length_c   7.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   157.785
_cell_formula_units_Z   1
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  0.333  0.667  0.189  1.0
  Li  Li1  1  0.667  0.333  0.811  1.0
  Mo  Mo2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.333  0.667  0.740  1.0
  P  P4  1  0.667  0.333  0.260  1.0
  O  O5  1  0.046  0.686  0.664  1.0
  O  O6  1  0.314  0.360  0.664  1.0
  O  O7  1  0.667  0.333  0.061  1.0
  O  O8  1  0.640  0.954  0.664  1.0
  O  O9  1  0.686  0.640  0.336  1.0
  O  O10  1  0.954  0.314  0.336  1.0
  O  O11  1  0.333  0.667  0.939  1.0
  O  O12  1  0.360  0.046  0.336  1.0
[/CIF]
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