The compound described by Li3Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(6) and two equivalent O(8) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. 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 two equivalent Mo(1)O6 octahedra and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-52°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(2), and one P(2) atom. In the second O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the third O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mo(2), and one P(2) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the eighth O site, O(5) 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 card [CIF]
data_Li3Mo3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   8.738
_cell_length_c   13.768
_cell_angle_alpha   84.680
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.404
_cell_formula_units_Z   2
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  0.552  0.850  0.887  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.052  0.650  0.613  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.948  0.350  0.387  1.0
  Li  Li5  1  0.448  0.150  0.113  1.0
  Mo  Mo6  1  0.500  0.500  0.000  1.0
  Mo  Mo7  1  0.025  0.999  0.782  1.0
  Mo  Mo8  1  0.525  0.501  0.718  1.0
  Mo  Mo9  1  0.000  0.000  0.500  1.0
  Mo  Mo10  1  0.475  0.499  0.282  1.0
  Mo  Mo11  1  0.975  0.001  0.218  1.0
  P  P12  1  0.996  0.382  0.149  1.0
  P  P13  1  0.496  0.118  0.351  1.0
  P  P14  1  0.499  0.822  0.113  1.0
  P  P15  1  0.999  0.678  0.387  1.0
  P  P16  1  0.001  0.322  0.613  1.0
  P  P17  1  0.501  0.178  0.887  1.0
  P  P18  1  0.004  0.618  0.851  1.0
  P  P19  1  0.504  0.882  0.649  1.0
  O  O20  1  0.033  0.211  0.127  1.0
  O  O21  1  0.153  0.489  0.078  1.0
  O  O22  1  0.598  0.100  0.247  1.0
  O  O23  1  0.694  0.428  0.144  1.0
  O  O24  1  0.487  0.741  0.017  1.0
  O  O25  1  0.194  0.072  0.356  1.0
  O  O26  1  0.967  0.789  0.873  1.0
  O  O27  1  0.847  0.511  0.922  1.0
  O  O28  1  0.402  0.900  0.753  1.0
  O  O29  1  0.306  0.572  0.856  1.0
  O  O30  1  0.513  0.259  0.983  1.0
  O  O31  1  0.806  0.928  0.644  1.0
  O  O32  1  0.902  0.600  0.747  1.0
  O  O33  1  0.347  0.989  0.578  1.0
  O  O34  1  0.246  0.078  0.895  1.0
  O  O35  1  0.467  0.711  0.627  1.0
  O  O36  1  0.509  0.288  0.795  1.0
  O  O37  1  0.730  0.059  0.886  1.0
  O  O38  1  0.230  0.441  0.614  1.0
  O  O39  1  0.987  0.759  0.483  1.0
  O  O40  1  0.009  0.212  0.705  1.0
  O  O41  1  0.746  0.422  0.605  1.0
  O  O42  1  0.254  0.578  0.395  1.0
  O  O43  1  0.991  0.788  0.295  1.0
  O  O44  1  0.013  0.241  0.517  1.0
  O  O45  1  0.770  0.559  0.386  1.0
  O  O46  1  0.270  0.941  0.114  1.0
  O  O47  1  0.491  0.712  0.205  1.0
  O  O48  1  0.533  0.289  0.373  1.0
  O  O49  1  0.754  0.922  0.105  1.0
  O  O50  1  0.653  0.011  0.422  1.0
  O  O51  1  0.098  0.400  0.253  1.0
[/CIF]
.
The compound described by Li3Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(6) and two equivalent O(8) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted MoO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. 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 two equivalent Mo(1)O6 octahedra and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-52°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(2), and one P(2) atom. In the second O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the third O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mo(2), and one P(2) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the eighth O site, O(5) 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 card [CIF]
data_Li3Mo3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   8.738
_cell_length_c   13.768
_cell_angle_alpha   84.680
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.404
_cell_formula_units_Z   2
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  0.552  0.850  0.887  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.052  0.650  0.613  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.948  0.350  0.387  1.0
  Li  Li5  1  0.448  0.150  0.113  1.0
  Mo  Mo6  1  0.500  0.500  0.000  1.0
  Mo  Mo7  1  0.025  0.999  0.782  1.0
  Mo  Mo8  1  0.525  0.501  0.718  1.0
  Mo  Mo9  1  0.000  0.000  0.500  1.0
  Mo  Mo10  1  0.475  0.499  0.282  1.0
  Mo  Mo11  1  0.975  0.001  0.218  1.0
  P  P12  1  0.996  0.382  0.149  1.0
  P  P13  1  0.496  0.118  0.351  1.0
  P  P14  1  0.499  0.822  0.113  1.0
  P  P15  1  0.999  0.678  0.387  1.0
  P  P16  1  0.001  0.322  0.613  1.0
  P  P17  1  0.501  0.178  0.887  1.0
  P  P18  1  0.004  0.618  0.851  1.0
  P  P19  1  0.504  0.882  0.649  1.0
  O  O20  1  0.033  0.211  0.127  1.0
  O  O21  1  0.153  0.489  0.078  1.0
  O  O22  1  0.598  0.100  0.247  1.0
  O  O23  1  0.694  0.428  0.144  1.0
  O  O24  1  0.487  0.741  0.017  1.0
  O  O25  1  0.194  0.072  0.356  1.0
  O  O26  1  0.967  0.789  0.873  1.0
  O  O27  1  0.847  0.511  0.922  1.0
  O  O28  1  0.402  0.900  0.753  1.0
  O  O29  1  0.306  0.572  0.856  1.0
  O  O30  1  0.513  0.259  0.983  1.0
  O  O31  1  0.806  0.928  0.644  1.0
  O  O32  1  0.902  0.600  0.747  1.0
  O  O33  1  0.347  0.989  0.578  1.0
  O  O34  1  0.246  0.078  0.895  1.0
  O  O35  1  0.467  0.711  0.627  1.0
  O  O36  1  0.509  0.288  0.795  1.0
  O  O37  1  0.730  0.059  0.886  1.0
  O  O38  1  0.230  0.441  0.614  1.0
  O  O39  1  0.987  0.759  0.483  1.0
  O  O40  1  0.009  0.212  0.705  1.0
  O  O41  1  0.746  0.422  0.605  1.0
  O  O42  1  0.254  0.578  0.395  1.0
  O  O43  1  0.991  0.788  0.295  1.0
  O  O44  1  0.013  0.241  0.517  1.0
  O  O45  1  0.770  0.559  0.386  1.0
  O  O46  1  0.270  0.941  0.114  1.0
  O  O47  1  0.491  0.712  0.205  1.0
  O  O48  1  0.533  0.289  0.373  1.0
  O  O49  1  0.754  0.922  0.105  1.0
  O  O50  1  0.653  0.011  0.422  1.0
  O  O51  1  0.098  0.400  0.253  1.0
[/CIF]
.