The crystal structure described by LiMo(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(3), 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 20-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 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 distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted 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   8.390
_cell_length_b   5.077
_cell_length_c   7.118
_cell_angle_alpha   81.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.763
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Mo  Mo2  1  0.500  0.000  0.500  1.0
  Mo  Mo3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.180  0.934  0.236  1.0
  P  P5  1  0.680  0.566  0.264  1.0
  P  P6  1  0.820  0.066  0.764  1.0
  P  P7  1  0.320  0.434  0.736  1.0
  O  O8  1  0.364  0.963  0.267  1.0
  O  O9  1  0.097  0.823  0.414  1.0
  O  O10  1  0.636  0.037  0.733  1.0
  O  O11  1  0.903  0.177  0.586  1.0
  O  O12  1  0.116  0.225  0.153  1.0
  O  O13  1  0.616  0.275  0.347  1.0
  O  O14  1  0.842  0.227  0.934  1.0
  O  O15  1  0.342  0.273  0.566  1.0
  O  O16  1  0.403  0.323  0.914  1.0
  O  O17  1  0.136  0.463  0.767  1.0
  O  O18  1  0.864  0.537  0.233  1.0
  O  O19  1  0.597  0.677  0.086  1.0
  O  O20  1  0.658  0.727  0.434  1.0
  O  O21  1  0.158  0.773  0.066  1.0
  O  O22  1  0.384  0.725  0.653  1.0
  O  O23  1  0.884  0.775  0.847  1.0
[/CIF]
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The crystal structure described by LiMo(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(3), 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 20-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 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 distorted bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted 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   8.390
_cell_length_b   5.077
_cell_length_c   7.118
_cell_angle_alpha   81.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.763
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Mo  Mo2  1  0.500  0.000  0.500  1.0
  Mo  Mo3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.180  0.934  0.236  1.0
  P  P5  1  0.680  0.566  0.264  1.0
  P  P6  1  0.820  0.066  0.764  1.0
  P  P7  1  0.320  0.434  0.736  1.0
  O  O8  1  0.364  0.963  0.267  1.0
  O  O9  1  0.097  0.823  0.414  1.0
  O  O10  1  0.636  0.037  0.733  1.0
  O  O11  1  0.903  0.177  0.586  1.0
  O  O12  1  0.116  0.225  0.153  1.0
  O  O13  1  0.616  0.275  0.347  1.0
  O  O14  1  0.842  0.227  0.934  1.0
  O  O15  1  0.342  0.273  0.566  1.0
  O  O16  1  0.403  0.323  0.914  1.0
  O  O17  1  0.136  0.463  0.767  1.0
  O  O18  1  0.864  0.537  0.233  1.0
  O  O19  1  0.597  0.677  0.086  1.0
  O  O20  1  0.658  0.727  0.434  1.0
  O  O21  1  0.158  0.773  0.066  1.0
  O  O22  1  0.384  0.725  0.653  1.0
  O  O23  1  0.884  0.775  0.847  1.0
[/CIF]
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