The structure described by MoPO4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Mo site, Mo(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  an edgeedge with one Mo(1)O6 octahedra. 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(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(3)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-60°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(1) atom. is represented by the CIF file [CIF]
data_MoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.670
_cell_length_b   9.670
_cell_length_c   16.691
_cell_angle_alpha   60.497
_cell_angle_beta   60.497
_cell_angle_gamma   31.576
_symmetry_Int_Tables_number   1
_cell_volume   702.108
_cell_formula_units_Z   8
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
  Mo  Mo0  1  0.380  0.839  0.014  1.0
  Mo  Mo1  1  0.161  0.620  0.486  1.0
  Mo  Mo2  1  0.620  0.161  0.986  1.0
  Mo  Mo3  1  0.000  0.500  0.000  1.0
  Mo  Mo4  1  0.839  0.380  0.514  1.0
  Mo  Mo5  1  0.686  0.314  0.750  1.0
  Mo  Mo6  1  0.314  0.686  0.250  1.0
  Mo  Mo7  1  0.500  0.000  0.500  1.0
  P  P8  1  0.482  0.944  0.140  1.0
  P  P9  1  0.785  0.241  0.381  1.0
  P  P10  1  0.518  0.056  0.860  1.0
  P  P11  1  0.241  0.785  0.881  1.0
  P  P12  1  0.944  0.482  0.640  1.0
  P  P13  1  0.056  0.518  0.360  1.0
  P  P14  1  0.215  0.759  0.619  1.0
  P  P15  1  0.759  0.215  0.119  1.0
  O  O16  1  0.235  0.213  0.927  1.0
  O  O17  1  0.709  0.144  0.083  1.0
  O  O18  1  0.213  0.235  0.427  1.0
  O  O19  1  0.581  0.273  0.455  1.0
  O  O20  1  0.693  0.772  0.929  1.0
  O  O21  1  0.667  0.430  0.291  1.0
  O  O22  1  0.727  0.419  0.045  1.0
  O  O23  1  0.937  0.050  0.866  1.0
  O  O24  1  0.419  0.727  0.545  1.0
  O  O25  1  0.856  0.291  0.417  1.0
  O  O26  1  0.577  0.159  0.869  1.0
  O  O27  1  0.947  0.447  0.735  1.0
  O  O28  1  0.291  0.856  0.917  1.0
  O  O29  1  0.050  0.937  0.366  1.0
  O  O30  1  0.765  0.787  0.073  1.0
  O  O31  1  0.423  0.841  0.131  1.0
  O  O32  1  0.447  0.947  0.235  1.0
  O  O33  1  0.273  0.581  0.955  1.0
  O  O34  1  0.159  0.577  0.369  1.0
  O  O35  1  0.053  0.553  0.265  1.0
  O  O36  1  0.950  0.063  0.634  1.0
  O  O37  1  0.772  0.693  0.429  1.0
  O  O38  1  0.063  0.950  0.134  1.0
  O  O39  1  0.430  0.667  0.791  1.0
  O  O40  1  0.144  0.709  0.583  1.0
  O  O41  1  0.787  0.765  0.573  1.0
  O  O42  1  0.553  0.053  0.765  1.0
  O  O43  1  0.228  0.307  0.571  1.0
  O  O44  1  0.307  0.228  0.071  1.0
  O  O45  1  0.570  0.333  0.209  1.0
  O  O46  1  0.333  0.570  0.709  1.0
  O  O47  1  0.841  0.423  0.631  1.0
[/CIF]
.
The structure described by MoPO4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Mo site, Mo(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  an edgeedge with one Mo(1)O6 octahedra. 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(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(3)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-60°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(1) atom. is represented by the CIF file [CIF]
data_MoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.670
_cell_length_b   9.670
_cell_length_c   16.691
_cell_angle_alpha   60.497
_cell_angle_beta   60.497
_cell_angle_gamma   31.576
_symmetry_Int_Tables_number   1
_cell_volume   702.108
_cell_formula_units_Z   8
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
  Mo  Mo0  1  0.380  0.839  0.014  1.0
  Mo  Mo1  1  0.161  0.620  0.486  1.0
  Mo  Mo2  1  0.620  0.161  0.986  1.0
  Mo  Mo3  1  0.000  0.500  0.000  1.0
  Mo  Mo4  1  0.839  0.380  0.514  1.0
  Mo  Mo5  1  0.686  0.314  0.750  1.0
  Mo  Mo6  1  0.314  0.686  0.250  1.0
  Mo  Mo7  1  0.500  0.000  0.500  1.0
  P  P8  1  0.482  0.944  0.140  1.0
  P  P9  1  0.785  0.241  0.381  1.0
  P  P10  1  0.518  0.056  0.860  1.0
  P  P11  1  0.241  0.785  0.881  1.0
  P  P12  1  0.944  0.482  0.640  1.0
  P  P13  1  0.056  0.518  0.360  1.0
  P  P14  1  0.215  0.759  0.619  1.0
  P  P15  1  0.759  0.215  0.119  1.0
  O  O16  1  0.235  0.213  0.927  1.0
  O  O17  1  0.709  0.144  0.083  1.0
  O  O18  1  0.213  0.235  0.427  1.0
  O  O19  1  0.581  0.273  0.455  1.0
  O  O20  1  0.693  0.772  0.929  1.0
  O  O21  1  0.667  0.430  0.291  1.0
  O  O22  1  0.727  0.419  0.045  1.0
  O  O23  1  0.937  0.050  0.866  1.0
  O  O24  1  0.419  0.727  0.545  1.0
  O  O25  1  0.856  0.291  0.417  1.0
  O  O26  1  0.577  0.159  0.869  1.0
  O  O27  1  0.947  0.447  0.735  1.0
  O  O28  1  0.291  0.856  0.917  1.0
  O  O29  1  0.050  0.937  0.366  1.0
  O  O30  1  0.765  0.787  0.073  1.0
  O  O31  1  0.423  0.841  0.131  1.0
  O  O32  1  0.447  0.947  0.235  1.0
  O  O33  1  0.273  0.581  0.955  1.0
  O  O34  1  0.159  0.577  0.369  1.0
  O  O35  1  0.053  0.553  0.265  1.0
  O  O36  1  0.950  0.063  0.634  1.0
  O  O37  1  0.772  0.693  0.429  1.0
  O  O38  1  0.063  0.950  0.134  1.0
  O  O39  1  0.430  0.667  0.791  1.0
  O  O40  1  0.144  0.709  0.583  1.0
  O  O41  1  0.787  0.765  0.573  1.0
  O  O42  1  0.553  0.053  0.765  1.0
  O  O43  1  0.228  0.307  0.571  1.0
  O  O44  1  0.307  0.228  0.071  1.0
  O  O45  1  0.570  0.333  0.209  1.0
  O  O46  1  0.333  0.570  0.709  1.0
  O  O47  1  0.841  0.423  0.631  1.0
[/CIF]
.