The crystal structure described by LiMo2PO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(14), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(9) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(15), one O(2), one O(3), one O(7), and two equivalent O(16) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-22°. In the second Mo site, Mo(2) is bonded to one O(11), one O(13), one O(6), one O(8), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-30°. In the third Mo site, Mo(3) is bonded to one O(13), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-30°. In the fourth Mo site, Mo(4) is bonded to one O(10), one O(12), one O(14), one O(15), one O(2), and one O(7) atom to form distorted MoO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-22°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and corners with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. In the second P site, P(2) is bonded to one O(12), one O(14), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and corners with two equivalent Mo(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(1), and one Mo(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Mo(3) and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(2) and one Mo(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(4) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mo(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one Mo(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_LiMo2PO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   6.789
_cell_length_c   17.920
_cell_angle_alpha   89.081
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.745
_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  0.789  0.741  0.782  1.0
  Li  Li1  1  0.289  0.259  0.218  1.0
  Li  Li2  1  0.788  0.754  0.292  1.0
  Li  Li3  1  0.288  0.246  0.708  1.0
  Mo  Mo4  1  0.729  0.842  0.453  1.0
  Mo  Mo5  1  0.230  0.340  0.048  1.0
  Mo  Mo6  1  0.229  0.158  0.547  1.0
  Mo  Mo7  1  0.737  0.994  0.122  1.0
  Mo  Mo8  1  0.730  0.660  0.952  1.0
  Mo  Mo9  1  0.237  0.006  0.878  1.0
  Mo  Mo10  1  0.225  0.498  0.375  1.0
  Mo  Mo11  1  0.725  0.502  0.625  1.0
  P  P12  1  0.219  0.697  0.190  1.0
  P  P13  1  0.727  0.196  0.306  1.0
  P  P14  1  0.719  0.303  0.810  1.0
  P  P15  1  0.227  0.804  0.694  1.0
  O  O16  1  0.461  0.528  0.991  1.0
  O  O17  1  0.458  0.328  0.607  1.0
  O  O18  1  0.745  0.002  0.352  1.0
  O  O19  1  0.684  0.134  0.224  1.0
  O  O20  1  0.405  0.845  0.160  1.0
  O  O21  1  0.741  0.838  0.042  1.0
  O  O22  1  0.718  0.661  0.545  1.0
  O  O23  1  0.019  0.796  0.916  1.0
  O  O24  1  0.241  0.162  0.958  1.0
  O  O25  1  0.961  0.472  0.009  1.0
  O  O26  1  0.447  0.218  0.810  1.0
  O  O27  1  0.218  0.339  0.455  1.0
  O  O28  1  0.947  0.782  0.190  1.0
  O  O29  1  0.280  0.646  0.273  1.0
  O  O30  1  0.231  0.496  0.149  1.0
  O  O31  1  0.470  0.683  0.689  1.0
  O  O32  1  0.958  0.672  0.393  1.0
  O  O33  1  0.029  0.146  0.109  1.0
  O  O34  1  0.731  0.504  0.851  1.0
  O  O35  1  0.245  0.998  0.648  1.0
  O  O36  1  0.529  0.854  0.891  1.0
  O  O37  1  0.990  0.689  0.675  1.0
  O  O38  1  0.970  0.317  0.311  1.0
  O  O39  1  0.469  0.685  0.412  1.0
  O  O40  1  0.969  0.315  0.588  1.0
  O  O41  1  0.519  0.204  0.084  1.0
  O  O42  1  0.905  0.155  0.840  1.0
  O  O43  1  0.780  0.354  0.727  1.0
  O  O44  1  0.474  0.013  0.503  1.0
  O  O45  1  0.974  0.987  0.497  1.0
  O  O46  1  0.490  0.311  0.325  1.0
  O  O47  1  0.184  0.866  0.776  1.0
[/CIF]
.
The crystal structure described by LiMo2PO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(14), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(9) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(15), one O(2), one O(3), one O(7), and two equivalent O(16) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with three equivalent Mo(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-22°. In the second Mo site, Mo(2) is bonded to one O(11), one O(13), one O(6), one O(8), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-30°. In the third Mo site, Mo(3) is bonded to one O(13), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with three equivalent Mo(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-30°. In the fourth Mo site, Mo(4) is bonded to one O(10), one O(12), one O(14), one O(15), one O(2), and one O(7) atom to form distorted MoO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-22°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and corners with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. In the second P site, P(2) is bonded to one O(12), one O(14), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and corners with two equivalent Mo(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(1), and one Mo(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Mo(3) and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(2) and one Mo(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(4) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mo(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one Mo(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Mo(1) and one Mo(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_LiMo2PO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   6.789
_cell_length_c   17.920
_cell_angle_alpha   89.081
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.745
_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  0.789  0.741  0.782  1.0
  Li  Li1  1  0.289  0.259  0.218  1.0
  Li  Li2  1  0.788  0.754  0.292  1.0
  Li  Li3  1  0.288  0.246  0.708  1.0
  Mo  Mo4  1  0.729  0.842  0.453  1.0
  Mo  Mo5  1  0.230  0.340  0.048  1.0
  Mo  Mo6  1  0.229  0.158  0.547  1.0
  Mo  Mo7  1  0.737  0.994  0.122  1.0
  Mo  Mo8  1  0.730  0.660  0.952  1.0
  Mo  Mo9  1  0.237  0.006  0.878  1.0
  Mo  Mo10  1  0.225  0.498  0.375  1.0
  Mo  Mo11  1  0.725  0.502  0.625  1.0
  P  P12  1  0.219  0.697  0.190  1.0
  P  P13  1  0.727  0.196  0.306  1.0
  P  P14  1  0.719  0.303  0.810  1.0
  P  P15  1  0.227  0.804  0.694  1.0
  O  O16  1  0.461  0.528  0.991  1.0
  O  O17  1  0.458  0.328  0.607  1.0
  O  O18  1  0.745  0.002  0.352  1.0
  O  O19  1  0.684  0.134  0.224  1.0
  O  O20  1  0.405  0.845  0.160  1.0
  O  O21  1  0.741  0.838  0.042  1.0
  O  O22  1  0.718  0.661  0.545  1.0
  O  O23  1  0.019  0.796  0.916  1.0
  O  O24  1  0.241  0.162  0.958  1.0
  O  O25  1  0.961  0.472  0.009  1.0
  O  O26  1  0.447  0.218  0.810  1.0
  O  O27  1  0.218  0.339  0.455  1.0
  O  O28  1  0.947  0.782  0.190  1.0
  O  O29  1  0.280  0.646  0.273  1.0
  O  O30  1  0.231  0.496  0.149  1.0
  O  O31  1  0.470  0.683  0.689  1.0
  O  O32  1  0.958  0.672  0.393  1.0
  O  O33  1  0.029  0.146  0.109  1.0
  O  O34  1  0.731  0.504  0.851  1.0
  O  O35  1  0.245  0.998  0.648  1.0
  O  O36  1  0.529  0.854  0.891  1.0
  O  O37  1  0.990  0.689  0.675  1.0
  O  O38  1  0.970  0.317  0.311  1.0
  O  O39  1  0.469  0.685  0.412  1.0
  O  O40  1  0.969  0.315  0.588  1.0
  O  O41  1  0.519  0.204  0.084  1.0
  O  O42  1  0.905  0.155  0.840  1.0
  O  O43  1  0.780  0.354  0.727  1.0
  O  O44  1  0.474  0.013  0.503  1.0
  O  O45  1  0.974  0.987  0.497  1.0
  O  O46  1  0.490  0.311  0.325  1.0
  O  O47  1  0.184  0.866  0.776  1.0
[/CIF]
.