The compound described by Li2Mo(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(15), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(16), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(3), one O(5), and one O(6) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(12), one O(13), one O(2), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(14), one O(16), one O(4), one O(5), one O(6), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second P site, P(2) is bonded to one O(13), one O(15), one O(16), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the third P site, P(3) is bonded to one O(11), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are sixteen 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(4) 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 trigonal planar geometry to one Li(1), one Li(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mo(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Mo(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mo(2), and one P(2) atom. is represented by the CIF file [CIF]
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.535
_cell_length_b   4.969
_cell_length_c   7.400
_cell_angle_alpha   82.472
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   639.210
_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  0.110  0.058  0.308  1.0
  Li  Li1  1  0.431  0.921  0.893  1.0
  Li  Li2  1  0.610  0.942  0.692  1.0
  Li  Li3  1  0.931  0.079  0.107  1.0
  Li  Li4  1  0.379  0.491  0.678  1.0
  Li  Li5  1  0.188  0.526  0.129  1.0
  Li  Li6  1  0.879  0.509  0.322  1.0
  Li  Li7  1  0.688  0.474  0.871  1.0
  Mo  Mo8  1  0.130  0.049  0.739  1.0
  Mo  Mo9  1  0.630  0.951  0.261  1.0
  Mo  Mo10  1  0.371  0.545  0.255  1.0
  Mo  Mo11  1  0.871  0.455  0.745  1.0
  P  P12  1  0.713  0.401  0.495  1.0
  P  P13  1  0.543  0.504  0.043  1.0
  P  P14  1  0.043  0.496  0.957  1.0
  P  P15  1  0.213  0.599  0.505  1.0
  P  P16  1  0.291  0.105  0.009  1.0
  P  P17  1  0.461  0.001  0.470  1.0
  P  P18  1  0.791  0.895  0.991  1.0
  P  P19  1  0.961  0.999  0.530  1.0
  O  O20  1  0.549  0.021  0.462  1.0
  O  O21  1  0.184  0.298  0.538  1.0
  O  O22  1  0.675  0.258  0.666  1.0
  O  O23  1  0.428  0.300  0.451  1.0
  O  O24  1  0.295  0.262  0.182  1.0
  O  O25  1  0.807  0.204  0.929  1.0
  O  O26  1  0.352  0.205  0.869  1.0
  O  O27  1  0.566  0.196  0.069  1.0
  O  O28  1  0.931  0.124  0.699  1.0
  O  O29  1  0.936  0.156  0.351  1.0
  O  O30  1  0.208  0.140  0.943  1.0
  O  O31  1  0.698  0.262  0.320  1.0
  O  O32  1  0.049  0.979  0.538  1.0
  O  O33  1  0.436  0.844  0.649  1.0
  O  O34  1  0.431  0.876  0.301  1.0
  O  O35  1  0.708  0.860  0.057  1.0
  O  O36  1  0.066  0.804  0.931  1.0
  O  O37  1  0.852  0.795  0.131  1.0
  O  O38  1  0.069  0.374  0.784  1.0
  O  O39  1  0.307  0.796  0.071  1.0
  O  O40  1  0.684  0.702  0.462  1.0
  O  O41  1  0.175  0.742  0.334  1.0
  O  O42  1  0.795  0.738  0.818  1.0
  O  O43  1  0.928  0.700  0.549  1.0
  O  O44  1  0.301  0.588  0.482  1.0
  O  O45  1  0.569  0.626  0.216  1.0
  O  O46  1  0.580  0.640  0.870  1.0
  O  O47  1  0.954  0.461  0.963  1.0
  O  O48  1  0.454  0.539  0.037  1.0
  O  O49  1  0.801  0.412  0.518  1.0
  O  O50  1  0.080  0.360  0.130  1.0
  O  O51  1  0.198  0.738  0.680  1.0
[/CIF]
.
The compound described by Li2Mo(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(15), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(10), one O(16), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(3), one O(5), and one O(6) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(12), one O(13), one O(2), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(14), one O(16), one O(4), one O(5), one O(6), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second P site, P(2) is bonded to one O(13), one O(15), one O(16), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra and corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the third P site, P(3) is bonded to one O(11), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are sixteen 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(4) 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 trigonal planar geometry to one Li(1), one Li(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mo(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Mo(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mo(2), and one P(2) atom. is represented by the CIF file [CIF]
data_Li2Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.535
_cell_length_b   4.969
_cell_length_c   7.400
_cell_angle_alpha   82.472
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   639.210
_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  0.110  0.058  0.308  1.0
  Li  Li1  1  0.431  0.921  0.893  1.0
  Li  Li2  1  0.610  0.942  0.692  1.0
  Li  Li3  1  0.931  0.079  0.107  1.0
  Li  Li4  1  0.379  0.491  0.678  1.0
  Li  Li5  1  0.188  0.526  0.129  1.0
  Li  Li6  1  0.879  0.509  0.322  1.0
  Li  Li7  1  0.688  0.474  0.871  1.0
  Mo  Mo8  1  0.130  0.049  0.739  1.0
  Mo  Mo9  1  0.630  0.951  0.261  1.0
  Mo  Mo10  1  0.371  0.545  0.255  1.0
  Mo  Mo11  1  0.871  0.455  0.745  1.0
  P  P12  1  0.713  0.401  0.495  1.0
  P  P13  1  0.543  0.504  0.043  1.0
  P  P14  1  0.043  0.496  0.957  1.0
  P  P15  1  0.213  0.599  0.505  1.0
  P  P16  1  0.291  0.105  0.009  1.0
  P  P17  1  0.461  0.001  0.470  1.0
  P  P18  1  0.791  0.895  0.991  1.0
  P  P19  1  0.961  0.999  0.530  1.0
  O  O20  1  0.549  0.021  0.462  1.0
  O  O21  1  0.184  0.298  0.538  1.0
  O  O22  1  0.675  0.258  0.666  1.0
  O  O23  1  0.428  0.300  0.451  1.0
  O  O24  1  0.295  0.262  0.182  1.0
  O  O25  1  0.807  0.204  0.929  1.0
  O  O26  1  0.352  0.205  0.869  1.0
  O  O27  1  0.566  0.196  0.069  1.0
  O  O28  1  0.931  0.124  0.699  1.0
  O  O29  1  0.936  0.156  0.351  1.0
  O  O30  1  0.208  0.140  0.943  1.0
  O  O31  1  0.698  0.262  0.320  1.0
  O  O32  1  0.049  0.979  0.538  1.0
  O  O33  1  0.436  0.844  0.649  1.0
  O  O34  1  0.431  0.876  0.301  1.0
  O  O35  1  0.708  0.860  0.057  1.0
  O  O36  1  0.066  0.804  0.931  1.0
  O  O37  1  0.852  0.795  0.131  1.0
  O  O38  1  0.069  0.374  0.784  1.0
  O  O39  1  0.307  0.796  0.071  1.0
  O  O40  1  0.684  0.702  0.462  1.0
  O  O41  1  0.175  0.742  0.334  1.0
  O  O42  1  0.795  0.738  0.818  1.0
  O  O43  1  0.928  0.700  0.549  1.0
  O  O44  1  0.301  0.588  0.482  1.0
  O  O45  1  0.569  0.626  0.216  1.0
  O  O46  1  0.580  0.640  0.870  1.0
  O  O47  1  0.954  0.461  0.963  1.0
  O  O48  1  0.454  0.539  0.037  1.0
  O  O49  1  0.801  0.412  0.518  1.0
  O  O50  1  0.080  0.360  0.130  1.0
  O  O51  1  0.198  0.738  0.680  1.0
[/CIF]
.