The compound described by LiMo(PO4)2 crystallizes in the trigonal P3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3) and three equivalent O(1) atoms. Mo(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms 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(3) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second P site, P(2) 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. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   4.926
_cell_length_c   7.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   165.054
_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  0.000  0.000  0.648  1.0
  Mo  Mo1  1  0.667  0.333  0.004  1.0
  P  P2  1  0.000  0.000  0.226  1.0
  P  P3  1  0.333  0.667  0.776  1.0
  O  O4  1  0.026  0.642  0.852  1.0
  O  O5  1  0.333  0.667  0.588  1.0
  O  O6  1  0.358  0.384  0.852  1.0
  O  O7  1  0.000  0.000  0.413  1.0
  O  O8  1  0.949  0.264  0.145  1.0
  O  O9  1  0.315  0.051  0.145  1.0
  O  O10  1  0.616  0.974  0.852  1.0
  O  O11  1  0.736  0.685  0.145  1.0
[/CIF]
.
The compound described by LiMo(PO4)2 crystallizes in the trigonal P3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3) and three equivalent O(1) atoms. Mo(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms 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(3) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second P site, P(2) 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. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   4.926
_cell_length_c   7.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   165.054
_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  0.000  0.000  0.648  1.0
  Mo  Mo1  1  0.667  0.333  0.004  1.0
  P  P2  1  0.000  0.000  0.226  1.0
  P  P3  1  0.333  0.667  0.776  1.0
  O  O4  1  0.026  0.642  0.852  1.0
  O  O5  1  0.333  0.667  0.588  1.0
  O  O6  1  0.358  0.384  0.852  1.0
  O  O7  1  0.000  0.000  0.413  1.0
  O  O8  1  0.949  0.264  0.145  1.0
  O  O9  1  0.315  0.051  0.145  1.0
  O  O10  1  0.616  0.974  0.852  1.0
  O  O11  1  0.736  0.685  0.145  1.0
[/CIF]
.