The crystal structure described by LiMo(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(6), one O(7), and one O(8) atom. Mo(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) 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(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 33-46°. In the second P site, P(2) 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 38-44°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to 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 150 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(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.222
_cell_length_b   4.997
_cell_length_c   7.173
_cell_angle_alpha   82.434
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.957
_cell_formula_units_Z   4
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  0.112  0.204  0.506  1.0
  Li  Li1  1  0.612  0.296  0.994  1.0
  Li  Li2  1  0.388  0.704  0.006  1.0
  Li  Li3  1  0.888  0.796  0.494  1.0
  Mo  Mo4  1  0.130  0.197  0.002  1.0
  Mo  Mo5  1  0.630  0.303  0.498  1.0
  Mo  Mo6  1  0.370  0.697  0.502  1.0
  Mo  Mo7  1  0.870  0.803  0.998  1.0
  P  P8  1  0.712  0.861  0.256  1.0
  P  P9  1  0.538  0.757  0.718  1.0
  P  P10  1  0.038  0.743  0.782  1.0
  P  P11  1  0.212  0.639  0.244  1.0
  P  P12  1  0.288  0.139  0.744  1.0
  P  P13  1  0.462  0.243  0.282  1.0
  P  P14  1  0.962  0.257  0.218  1.0
  P  P15  1  0.788  0.361  0.756  1.0
  O  O16  1  0.699  0.006  0.437  1.0
  O  O17  1  0.188  0.943  0.180  1.0
  O  O18  1  0.669  0.988  0.088  1.0
  O  O19  1  0.069  0.885  0.950  1.0
  O  O20  1  0.301  0.994  0.563  1.0
  O  O21  1  0.812  0.057  0.820  1.0
  O  O22  1  0.331  0.012  0.912  1.0
  O  O23  1  0.931  0.115  0.050  1.0
  O  O24  1  0.567  0.059  0.676  1.0
  O  O25  1  0.936  0.129  0.406  1.0
  O  O26  1  0.198  0.147  0.779  1.0
  O  O27  1  0.553  0.235  0.300  1.0
  O  O28  1  0.053  0.265  0.200  1.0
  O  O29  1  0.436  0.371  0.094  1.0
  O  O30  1  0.431  0.385  0.450  1.0
  O  O31  1  0.698  0.353  0.721  1.0
  O  O32  1  0.067  0.441  0.824  1.0
  O  O33  1  0.199  0.494  0.063  1.0
  O  O34  1  0.831  0.488  0.588  1.0
  O  O35  1  0.312  0.443  0.680  1.0
  O  O36  1  0.688  0.557  0.320  1.0
  O  O37  1  0.169  0.512  0.412  1.0
  O  O38  1  0.801  0.506  0.937  1.0
  O  O39  1  0.933  0.559  0.176  1.0
  O  O40  1  0.302  0.647  0.279  1.0
  O  O41  1  0.569  0.615  0.550  1.0
  O  O42  1  0.564  0.629  0.906  1.0
  O  O43  1  0.947  0.735  0.800  1.0
  O  O44  1  0.447  0.765  0.700  1.0
  O  O45  1  0.802  0.853  0.221  1.0
  O  O46  1  0.064  0.871  0.594  1.0
  O  O47  1  0.433  0.941  0.324  1.0
[/CIF]
.
The crystal structure described by LiMo(PO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(6), one O(7), and one O(8) atom. Mo(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) 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(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 33-46°. In the second P site, P(2) 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 38-44°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to 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 150 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(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiMo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.222
_cell_length_b   4.997
_cell_length_c   7.173
_cell_angle_alpha   82.434
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.957
_cell_formula_units_Z   4
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  0.112  0.204  0.506  1.0
  Li  Li1  1  0.612  0.296  0.994  1.0
  Li  Li2  1  0.388  0.704  0.006  1.0
  Li  Li3  1  0.888  0.796  0.494  1.0
  Mo  Mo4  1  0.130  0.197  0.002  1.0
  Mo  Mo5  1  0.630  0.303  0.498  1.0
  Mo  Mo6  1  0.370  0.697  0.502  1.0
  Mo  Mo7  1  0.870  0.803  0.998  1.0
  P  P8  1  0.712  0.861  0.256  1.0
  P  P9  1  0.538  0.757  0.718  1.0
  P  P10  1  0.038  0.743  0.782  1.0
  P  P11  1  0.212  0.639  0.244  1.0
  P  P12  1  0.288  0.139  0.744  1.0
  P  P13  1  0.462  0.243  0.282  1.0
  P  P14  1  0.962  0.257  0.218  1.0
  P  P15  1  0.788  0.361  0.756  1.0
  O  O16  1  0.699  0.006  0.437  1.0
  O  O17  1  0.188  0.943  0.180  1.0
  O  O18  1  0.669  0.988  0.088  1.0
  O  O19  1  0.069  0.885  0.950  1.0
  O  O20  1  0.301  0.994  0.563  1.0
  O  O21  1  0.812  0.057  0.820  1.0
  O  O22  1  0.331  0.012  0.912  1.0
  O  O23  1  0.931  0.115  0.050  1.0
  O  O24  1  0.567  0.059  0.676  1.0
  O  O25  1  0.936  0.129  0.406  1.0
  O  O26  1  0.198  0.147  0.779  1.0
  O  O27  1  0.553  0.235  0.300  1.0
  O  O28  1  0.053  0.265  0.200  1.0
  O  O29  1  0.436  0.371  0.094  1.0
  O  O30  1  0.431  0.385  0.450  1.0
  O  O31  1  0.698  0.353  0.721  1.0
  O  O32  1  0.067  0.441  0.824  1.0
  O  O33  1  0.199  0.494  0.063  1.0
  O  O34  1  0.831  0.488  0.588  1.0
  O  O35  1  0.312  0.443  0.680  1.0
  O  O36  1  0.688  0.557  0.320  1.0
  O  O37  1  0.169  0.512  0.412  1.0
  O  O38  1  0.801  0.506  0.937  1.0
  O  O39  1  0.933  0.559  0.176  1.0
  O  O40  1  0.302  0.647  0.279  1.0
  O  O41  1  0.569  0.615  0.550  1.0
  O  O42  1  0.564  0.629  0.906  1.0
  O  O43  1  0.947  0.735  0.800  1.0
  O  O44  1  0.447  0.765  0.700  1.0
  O  O45  1  0.802  0.853  0.221  1.0
  O  O46  1  0.064  0.871  0.594  1.0
  O  O47  1  0.433  0.941  0.324  1.0
[/CIF]
.