The crystal structure described by LiMoP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) 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(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-52°. There are seven 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(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), 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(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiMoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.434
_cell_length_b   13.434
_cell_length_c   13.764
_cell_angle_alpha   27.647
_cell_angle_beta   27.647
_cell_angle_gamma   36.824
_symmetry_Int_Tables_number   1
_cell_volume   533.411
_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  0.911  0.630  0.613  1.0
  Li  Li1  1  0.630  0.911  0.113  1.0
  Li  Li2  1  0.370  0.089  0.887  1.0
  Li  Li3  1  0.089  0.370  0.387  1.0
  Mo  Mo4  1  0.734  0.757  0.370  1.0
  Mo  Mo5  1  0.243  0.266  0.130  1.0
  Mo  Mo6  1  0.757  0.734  0.870  1.0
  Mo  Mo7  1  0.266  0.243  0.630  1.0
  P  P8  1  0.267  0.618  0.480  1.0
  P  P9  1  0.160  0.739  0.672  1.0
  P  P10  1  0.261  0.840  0.828  1.0
  P  P11  1  0.618  0.267  0.980  1.0
  P  P12  1  0.733  0.382  0.520  1.0
  P  P13  1  0.840  0.261  0.328  1.0
  P  P14  1  0.739  0.160  0.172  1.0
  P  P15  1  0.382  0.733  0.020  1.0
  O  O16  1  0.438  0.774  0.170  1.0
  O  O17  1  0.226  0.562  0.330  1.0
  O  O18  1  0.301  0.931  0.394  1.0
  O  O19  1  0.045  0.715  0.554  1.0
  O  O20  1  0.562  0.226  0.830  1.0
  O  O21  1  0.774  0.438  0.670  1.0
  O  O22  1  0.699  0.069  0.606  1.0
  O  O23  1  0.955  0.285  0.446  1.0
  O  O24  1  0.592  0.184  0.366  1.0
  O  O25  1  0.680  0.614  0.399  1.0
  O  O26  1  0.734  0.406  0.383  1.0
  O  O27  1  0.806  0.925  0.292  1.0
  O  O28  1  0.075  0.194  0.208  1.0
  O  O29  1  0.816  0.408  0.134  1.0
  O  O30  1  0.594  0.266  0.117  1.0
  O  O31  1  0.069  0.699  0.106  1.0
  O  O32  1  0.386  0.320  0.101  1.0
  O  O33  1  0.715  0.045  0.054  1.0
  O  O34  1  0.285  0.955  0.946  1.0
  O  O35  1  0.614  0.680  0.899  1.0
  O  O36  1  0.931  0.301  0.894  1.0
  O  O37  1  0.406  0.734  0.883  1.0
  O  O38  1  0.184  0.592  0.866  1.0
  O  O39  1  0.925  0.806  0.792  1.0
  O  O40  1  0.194  0.075  0.708  1.0
  O  O41  1  0.266  0.594  0.617  1.0
  O  O42  1  0.320  0.386  0.601  1.0
  O  O43  1  0.408  0.816  0.634  1.0
[/CIF]
.
The crystal structure described by LiMoP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) 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(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-52°. There are seven 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(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), 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(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiMoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.434
_cell_length_b   13.434
_cell_length_c   13.764
_cell_angle_alpha   27.647
_cell_angle_beta   27.647
_cell_angle_gamma   36.824
_symmetry_Int_Tables_number   1
_cell_volume   533.411
_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  0.911  0.630  0.613  1.0
  Li  Li1  1  0.630  0.911  0.113  1.0
  Li  Li2  1  0.370  0.089  0.887  1.0
  Li  Li3  1  0.089  0.370  0.387  1.0
  Mo  Mo4  1  0.734  0.757  0.370  1.0
  Mo  Mo5  1  0.243  0.266  0.130  1.0
  Mo  Mo6  1  0.757  0.734  0.870  1.0
  Mo  Mo7  1  0.266  0.243  0.630  1.0
  P  P8  1  0.267  0.618  0.480  1.0
  P  P9  1  0.160  0.739  0.672  1.0
  P  P10  1  0.261  0.840  0.828  1.0
  P  P11  1  0.618  0.267  0.980  1.0
  P  P12  1  0.733  0.382  0.520  1.0
  P  P13  1  0.840  0.261  0.328  1.0
  P  P14  1  0.739  0.160  0.172  1.0
  P  P15  1  0.382  0.733  0.020  1.0
  O  O16  1  0.438  0.774  0.170  1.0
  O  O17  1  0.226  0.562  0.330  1.0
  O  O18  1  0.301  0.931  0.394  1.0
  O  O19  1  0.045  0.715  0.554  1.0
  O  O20  1  0.562  0.226  0.830  1.0
  O  O21  1  0.774  0.438  0.670  1.0
  O  O22  1  0.699  0.069  0.606  1.0
  O  O23  1  0.955  0.285  0.446  1.0
  O  O24  1  0.592  0.184  0.366  1.0
  O  O25  1  0.680  0.614  0.399  1.0
  O  O26  1  0.734  0.406  0.383  1.0
  O  O27  1  0.806  0.925  0.292  1.0
  O  O28  1  0.075  0.194  0.208  1.0
  O  O29  1  0.816  0.408  0.134  1.0
  O  O30  1  0.594  0.266  0.117  1.0
  O  O31  1  0.069  0.699  0.106  1.0
  O  O32  1  0.386  0.320  0.101  1.0
  O  O33  1  0.715  0.045  0.054  1.0
  O  O34  1  0.285  0.955  0.946  1.0
  O  O35  1  0.614  0.680  0.899  1.0
  O  O36  1  0.931  0.301  0.894  1.0
  O  O37  1  0.406  0.734  0.883  1.0
  O  O38  1  0.184  0.592  0.866  1.0
  O  O39  1  0.925  0.806  0.792  1.0
  O  O40  1  0.194  0.075  0.708  1.0
  O  O41  1  0.266  0.594  0.617  1.0
  O  O42  1  0.320  0.386  0.601  1.0
  O  O43  1  0.408  0.816  0.634  1.0
[/CIF]
.