The material described by Mo2Cu3(HO5)2 crystallizes in the monoclinic P2_1/c space group. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded to one Cu(1), two equivalent Cu(2), and one H(1) atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. is represented by the CIF file [CIF]
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.205
_cell_length_b   5.470
_cell_length_c   7.380
_cell_angle_alpha   50.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.920
_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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.596  0.622  0.011  1.0
  Cu  Cu3  1  0.904  0.622  0.511  1.0
  Cu  Cu4  1  0.404  0.378  0.989  1.0
  Cu  Cu5  1  0.096  0.378  0.489  1.0
  Mo  Mo6  1  0.654  0.421  0.622  1.0
  Mo  Mo7  1  0.846  0.421  0.122  1.0
  Mo  Mo8  1  0.346  0.579  0.378  1.0
  Mo  Mo9  1  0.154  0.579  0.878  1.0
  H  H10  1  0.558  0.069  0.140  1.0
  H  H11  1  0.942  0.069  0.640  1.0
  H  H12  1  0.442  0.931  0.860  1.0
  H  H13  1  0.058  0.931  0.360  1.0
  O  O14  1  0.722  0.455  0.064  1.0
  O  O15  1  0.778  0.455  0.564  1.0
  O  O16  1  0.278  0.545  0.936  1.0
  O  O17  1  0.222  0.545  0.436  1.0
  O  O18  1  0.592  0.447  0.402  1.0
  O  O19  1  0.908  0.447  0.902  1.0
  O  O20  1  0.408  0.553  0.598  1.0
  O  O21  1  0.092  0.553  0.098  1.0
  O  O22  1  0.628  0.039  0.909  1.0
  O  O23  1  0.872  0.039  0.409  1.0
  O  O24  1  0.372  0.961  0.091  1.0
  O  O25  1  0.128  0.961  0.591  1.0
  O  O26  1  0.613  0.738  0.618  1.0
  O  O27  1  0.887  0.738  0.118  1.0
  O  O28  1  0.387  0.262  0.382  1.0
  O  O29  1  0.113  0.262  0.882  1.0
  O  O30  1  0.527  0.209  0.162  1.0
  O  O31  1  0.973  0.209  0.662  1.0
  O  O32  1  0.473  0.791  0.838  1.0
  O  O33  1  0.027  0.791  0.338  1.0
[/CIF]
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The material described by Mo2Cu3(HO5)2 crystallizes in the monoclinic P2_1/c space group. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded to one Cu(1), two equivalent Cu(2), and one H(1) atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. is represented by the CIF file [CIF]
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.205
_cell_length_b   5.470
_cell_length_c   7.380
_cell_angle_alpha   50.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.920
_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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.596  0.622  0.011  1.0
  Cu  Cu3  1  0.904  0.622  0.511  1.0
  Cu  Cu4  1  0.404  0.378  0.989  1.0
  Cu  Cu5  1  0.096  0.378  0.489  1.0
  Mo  Mo6  1  0.654  0.421  0.622  1.0
  Mo  Mo7  1  0.846  0.421  0.122  1.0
  Mo  Mo8  1  0.346  0.579  0.378  1.0
  Mo  Mo9  1  0.154  0.579  0.878  1.0
  H  H10  1  0.558  0.069  0.140  1.0
  H  H11  1  0.942  0.069  0.640  1.0
  H  H12  1  0.442  0.931  0.860  1.0
  H  H13  1  0.058  0.931  0.360  1.0
  O  O14  1  0.722  0.455  0.064  1.0
  O  O15  1  0.778  0.455  0.564  1.0
  O  O16  1  0.278  0.545  0.936  1.0
  O  O17  1  0.222  0.545  0.436  1.0
  O  O18  1  0.592  0.447  0.402  1.0
  O  O19  1  0.908  0.447  0.902  1.0
  O  O20  1  0.408  0.553  0.598  1.0
  O  O21  1  0.092  0.553  0.098  1.0
  O  O22  1  0.628  0.039  0.909  1.0
  O  O23  1  0.872  0.039  0.409  1.0
  O  O24  1  0.372  0.961  0.091  1.0
  O  O25  1  0.128  0.961  0.591  1.0
  O  O26  1  0.613  0.738  0.618  1.0
  O  O27  1  0.887  0.738  0.118  1.0
  O  O28  1  0.387  0.262  0.382  1.0
  O  O29  1  0.113  0.262  0.882  1.0
  O  O30  1  0.527  0.209  0.162  1.0
  O  O31  1  0.973  0.209  0.662  1.0
  O  O32  1  0.473  0.791  0.838  1.0
  O  O33  1  0.027  0.791  0.338  1.0
[/CIF]
.