The compound described by LiMo(PO4)2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-52°. There are four 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 bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees 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 Crystallographic Information File (CIF) [CIF]
data_LiMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   14.134
_cell_angle_alpha   85.213
_cell_angle_beta   85.213
_cell_angle_gamma   54.921
_symmetry_Int_Tables_number   1
_cell_volume   307.141
_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  0.087  0.913  0.750  1.0
  Li  Li1  1  0.913  0.087  0.250  1.0
  Mo  Mo2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.682  0.639  0.618  1.0
  P  P5  1  0.639  0.682  0.118  1.0
  P  P6  1  0.318  0.361  0.382  1.0
  P  P7  1  0.361  0.318  0.882  1.0
  O  O8  1  0.862  0.268  0.616  1.0
  O  O9  1  0.775  0.428  0.038  1.0
  O  O10  1  0.138  0.732  0.384  1.0
  O  O11  1  0.225  0.572  0.962  1.0
  O  O12  1  0.224  0.476  0.789  1.0
  O  O13  1  0.074  0.287  0.420  1.0
  O  O14  1  0.287  0.074  0.920  1.0
  O  O15  1  0.476  0.224  0.289  1.0
  O  O16  1  0.572  0.225  0.462  1.0
  O  O17  1  0.268  0.862  0.116  1.0
  O  O18  1  0.732  0.138  0.884  1.0
  O  O19  1  0.428  0.775  0.538  1.0
  O  O20  1  0.524  0.776  0.711  1.0
  O  O21  1  0.713  0.926  0.080  1.0
  O  O22  1  0.926  0.713  0.580  1.0
  O  O23  1  0.776  0.524  0.211  1.0
[/CIF]
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The compound described by LiMo(PO4)2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-52°. There are four 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 bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees 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 Crystallographic Information File (CIF) [CIF]
data_LiMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   14.134
_cell_angle_alpha   85.213
_cell_angle_beta   85.213
_cell_angle_gamma   54.921
_symmetry_Int_Tables_number   1
_cell_volume   307.141
_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  0.087  0.913  0.750  1.0
  Li  Li1  1  0.913  0.087  0.250  1.0
  Mo  Mo2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.682  0.639  0.618  1.0
  P  P5  1  0.639  0.682  0.118  1.0
  P  P6  1  0.318  0.361  0.382  1.0
  P  P7  1  0.361  0.318  0.882  1.0
  O  O8  1  0.862  0.268  0.616  1.0
  O  O9  1  0.775  0.428  0.038  1.0
  O  O10  1  0.138  0.732  0.384  1.0
  O  O11  1  0.225  0.572  0.962  1.0
  O  O12  1  0.224  0.476  0.789  1.0
  O  O13  1  0.074  0.287  0.420  1.0
  O  O14  1  0.287  0.074  0.920  1.0
  O  O15  1  0.476  0.224  0.289  1.0
  O  O16  1  0.572  0.225  0.462  1.0
  O  O17  1  0.268  0.862  0.116  1.0
  O  O18  1  0.732  0.138  0.884  1.0
  O  O19  1  0.428  0.775  0.538  1.0
  O  O20  1  0.524  0.776  0.711  1.0
  O  O21  1  0.713  0.926  0.080  1.0
  O  O22  1  0.926  0.713  0.580  1.0
  O  O23  1  0.776  0.524  0.211  1.0
[/CIF]
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