The crystal structure described by LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. 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(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-49°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-55°. There are seven 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate 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 P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent 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   8.503
_cell_length_b   7.148
_cell_length_c   9.039
_cell_angle_alpha   67.489
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.456
_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  0.954  0.879  0.834  1.0
  Li  Li1  1  0.454  0.621  0.666  1.0
  Li  Li2  1  0.546  0.379  0.334  1.0
  Li  Li3  1  0.046  0.121  0.166  1.0
  Mo  Mo4  1  0.580  0.873  0.887  1.0
  Mo  Mo5  1  0.080  0.627  0.613  1.0
  Mo  Mo6  1  0.920  0.373  0.387  1.0
  Mo  Mo7  1  0.420  0.127  0.113  1.0
  P  P8  1  0.272  0.071  0.469  1.0
  P  P9  1  0.772  0.429  0.031  1.0
  P  P10  1  0.271  0.187  0.752  1.0
  P  P11  1  0.771  0.313  0.748  1.0
  P  P12  1  0.728  0.929  0.531  1.0
  P  P13  1  0.228  0.571  0.969  1.0
  P  P14  1  0.729  0.813  0.248  1.0
  P  P15  1  0.229  0.687  0.252  1.0
  O  O16  1  0.403  0.140  0.342  1.0
  O  O17  1  0.111  0.165  0.410  1.0
  O  O18  1  0.236  0.338  0.049  1.0
  O  O19  1  0.736  0.162  0.451  1.0
  O  O20  1  0.597  0.860  0.658  1.0
  O  O21  1  0.889  0.835  0.590  1.0
  O  O22  1  0.764  0.662  0.951  1.0
  O  O23  1  0.264  0.838  0.549  1.0
  O  O24  1  0.389  0.665  0.910  1.0
  O  O25  1  0.658  0.850  0.400  1.0
  O  O26  1  0.097  0.640  0.842  1.0
  O  O27  1  0.880  0.924  0.192  1.0
  O  O28  1  0.234  0.920  0.196  1.0
  O  O29  1  0.590  0.894  0.123  1.0
  O  O30  1  0.842  0.350  0.900  1.0
  O  O31  1  0.090  0.606  0.377  1.0
  O  O32  1  0.620  0.424  0.692  1.0
  O  O33  1  0.266  0.420  0.696  1.0
  O  O34  1  0.734  0.580  0.304  1.0
  O  O35  1  0.380  0.576  0.308  1.0
  O  O36  1  0.910  0.394  0.623  1.0
  O  O37  1  0.158  0.650  0.100  1.0
  O  O38  1  0.410  0.106  0.877  1.0
  O  O39  1  0.766  0.080  0.804  1.0
  O  O40  1  0.120  0.076  0.808  1.0
  O  O41  1  0.903  0.360  0.158  1.0
  O  O42  1  0.342  0.150  0.600  1.0
  O  O43  1  0.611  0.335  0.090  1.0
[/CIF]
.
The crystal structure described by LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. 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(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-49°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-55°. There are seven 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 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate 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 P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent 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   8.503
_cell_length_b   7.148
_cell_length_c   9.039
_cell_angle_alpha   67.489
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   507.456
_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  0.954  0.879  0.834  1.0
  Li  Li1  1  0.454  0.621  0.666  1.0
  Li  Li2  1  0.546  0.379  0.334  1.0
  Li  Li3  1  0.046  0.121  0.166  1.0
  Mo  Mo4  1  0.580  0.873  0.887  1.0
  Mo  Mo5  1  0.080  0.627  0.613  1.0
  Mo  Mo6  1  0.920  0.373  0.387  1.0
  Mo  Mo7  1  0.420  0.127  0.113  1.0
  P  P8  1  0.272  0.071  0.469  1.0
  P  P9  1  0.772  0.429  0.031  1.0
  P  P10  1  0.271  0.187  0.752  1.0
  P  P11  1  0.771  0.313  0.748  1.0
  P  P12  1  0.728  0.929  0.531  1.0
  P  P13  1  0.228  0.571  0.969  1.0
  P  P14  1  0.729  0.813  0.248  1.0
  P  P15  1  0.229  0.687  0.252  1.0
  O  O16  1  0.403  0.140  0.342  1.0
  O  O17  1  0.111  0.165  0.410  1.0
  O  O18  1  0.236  0.338  0.049  1.0
  O  O19  1  0.736  0.162  0.451  1.0
  O  O20  1  0.597  0.860  0.658  1.0
  O  O21  1  0.889  0.835  0.590  1.0
  O  O22  1  0.764  0.662  0.951  1.0
  O  O23  1  0.264  0.838  0.549  1.0
  O  O24  1  0.389  0.665  0.910  1.0
  O  O25  1  0.658  0.850  0.400  1.0
  O  O26  1  0.097  0.640  0.842  1.0
  O  O27  1  0.880  0.924  0.192  1.0
  O  O28  1  0.234  0.920  0.196  1.0
  O  O29  1  0.590  0.894  0.123  1.0
  O  O30  1  0.842  0.350  0.900  1.0
  O  O31  1  0.090  0.606  0.377  1.0
  O  O32  1  0.620  0.424  0.692  1.0
  O  O33  1  0.266  0.420  0.696  1.0
  O  O34  1  0.734  0.580  0.304  1.0
  O  O35  1  0.380  0.576  0.308  1.0
  O  O36  1  0.910  0.394  0.623  1.0
  O  O37  1  0.158  0.650  0.100  1.0
  O  O38  1  0.410  0.106  0.877  1.0
  O  O39  1  0.766  0.080  0.804  1.0
  O  O40  1  0.120  0.076  0.808  1.0
  O  O41  1  0.903  0.360  0.158  1.0
  O  O42  1  0.342  0.150  0.600  1.0
  O  O43  1  0.611  0.335  0.090  1.0
[/CIF]
.