The crystal structure described by MoOPO4 crystallizes in the monoclinic Cc space group. Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   7.466
_cell_angle_alpha   70.189
_cell_angle_beta   70.189
_cell_angle_gamma   89.307
_symmetry_Int_Tables_number   1
_cell_volume   184.575
_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
  Mo  Mo0  1  0.759  0.233  0.005  1.0
  Mo  Mo1  1  0.233  0.759  0.505  1.0
  P  P2  1  0.404  0.156  0.721  1.0
  P  P3  1  0.156  0.404  0.221  1.0
  O  O4  1  0.601  0.953  0.227  1.0
  O  O5  1  0.953  0.601  0.727  1.0
  O  O6  1  0.123  0.113  0.890  1.0
  O  O7  1  0.113  0.123  0.390  1.0
  O  O8  1  0.430  0.932  0.630  1.0
  O  O9  1  0.932  0.430  0.130  1.0
  O  O10  1  0.631  0.129  0.810  1.0
  O  O11  1  0.129  0.631  0.310  1.0
  O  O12  1  0.443  0.438  0.554  1.0
  O  O13  1  0.438  0.443  0.054  1.0
[/CIF]
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The crystal structure described by MoOPO4 crystallizes in the monoclinic Cc space group. Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   7.466
_cell_angle_alpha   70.189
_cell_angle_beta   70.189
_cell_angle_gamma   89.307
_symmetry_Int_Tables_number   1
_cell_volume   184.575
_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
  Mo  Mo0  1  0.759  0.233  0.005  1.0
  Mo  Mo1  1  0.233  0.759  0.505  1.0
  P  P2  1  0.404  0.156  0.721  1.0
  P  P3  1  0.156  0.404  0.221  1.0
  O  O4  1  0.601  0.953  0.227  1.0
  O  O5  1  0.953  0.601  0.727  1.0
  O  O6  1  0.123  0.113  0.890  1.0
  O  O7  1  0.113  0.123  0.390  1.0
  O  O8  1  0.430  0.932  0.630  1.0
  O  O9  1  0.932  0.430  0.130  1.0
  O  O10  1  0.631  0.129  0.810  1.0
  O  O11  1  0.129  0.631  0.310  1.0
  O  O12  1  0.443  0.438  0.554  1.0
  O  O13  1  0.438  0.443  0.054  1.0
[/CIF]
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