The compound described by Mo2Cu3(HO5)2 crystallizes in the triclinic P-1 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Mo(1), one Cu(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) 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 in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.737
_cell_length_c   7.850
_cell_angle_alpha   103.476
_cell_angle_beta   111.620
_cell_angle_gamma   94.001
_symmetry_Int_Tables_number   1
_cell_volume   235.365
_cell_formula_units_Z   1
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  0.248  0.085  0.138  1.0
  Cu  Cu1  1  0.752  0.915  0.862  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Mo  Mo3  1  0.678  0.707  0.305  1.0
  Mo  Mo4  1  0.322  0.293  0.695  1.0
  H  H5  1  0.948  0.706  0.663  1.0
  H  H6  1  0.052  0.294  0.337  1.0
  O  O7  1  0.791  0.734  0.570  1.0
  O  O8  1  0.209  0.266  0.430  1.0
  O  O9  1  0.929  0.677  0.233  1.0
  O  O10  1  0.071  0.323  0.767  1.0
  O  O11  1  0.552  0.973  0.261  1.0
  O  O12  1  0.448  0.027  0.739  1.0
  O  O13  1  0.442  0.447  0.178  1.0
  O  O14  1  0.558  0.553  0.822  1.0
  O  O15  1  0.943  0.207  0.058  1.0
  O  O16  1  0.057  0.793  0.942  1.0
[/CIF]
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The compound described by Mo2Cu3(HO5)2 crystallizes in the triclinic P-1 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Mo(1), one Cu(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) 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 in a trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.737
_cell_length_c   7.850
_cell_angle_alpha   103.476
_cell_angle_beta   111.620
_cell_angle_gamma   94.001
_symmetry_Int_Tables_number   1
_cell_volume   235.365
_cell_formula_units_Z   1
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  0.248  0.085  0.138  1.0
  Cu  Cu1  1  0.752  0.915  0.862  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Mo  Mo3  1  0.678  0.707  0.305  1.0
  Mo  Mo4  1  0.322  0.293  0.695  1.0
  H  H5  1  0.948  0.706  0.663  1.0
  H  H6  1  0.052  0.294  0.337  1.0
  O  O7  1  0.791  0.734  0.570  1.0
  O  O8  1  0.209  0.266  0.430  1.0
  O  O9  1  0.929  0.677  0.233  1.0
  O  O10  1  0.071  0.323  0.767  1.0
  O  O11  1  0.552  0.973  0.261  1.0
  O  O12  1  0.448  0.027  0.739  1.0
  O  O13  1  0.442  0.447  0.178  1.0
  O  O14  1  0.558  0.553  0.822  1.0
  O  O15  1  0.943  0.207  0.058  1.0
  O  O16  1  0.057  0.793  0.942  1.0
[/CIF]
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