The material structure described by Cu2(SO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.685
_cell_length_b   8.685
_cell_length_c   8.685
_cell_angle_alpha   54.913
_cell_angle_beta   54.913
_cell_angle_gamma   54.913
_symmetry_Int_Tables_number   1
_cell_volume   408.385
_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  0.145  0.145  0.145  1.0
  Cu  Cu1  1  0.345  0.345  0.345  1.0
  Cu  Cu2  1  0.655  0.655  0.655  1.0
  Cu  Cu3  1  0.855  0.855  0.855  1.0
  S  S4  1  0.749  0.042  0.458  1.0
  S  S5  1  0.958  0.542  0.251  1.0
  S  S6  1  0.542  0.251  0.958  1.0
  S  S7  1  0.458  0.749  0.042  1.0
  S  S8  1  0.042  0.458  0.749  1.0
  S  S9  1  0.251  0.958  0.542  1.0
  O  O10  1  0.530  0.202  0.159  1.0
  O  O11  1  0.202  0.159  0.530  1.0
  O  O12  1  0.797  0.023  0.606  1.0
  O  O13  1  0.874  0.139  0.252  1.0
  O  O14  1  0.159  0.530  0.202  1.0
  O  O15  1  0.748  0.126  0.861  1.0
  O  O16  1  0.977  0.394  0.203  1.0
  O  O17  1  0.535  0.169  0.493  1.0
  O  O18  1  0.831  0.507  0.465  1.0
  O  O19  1  0.394  0.203  0.977  1.0
  O  O20  1  0.861  0.748  0.126  1.0
  O  O21  1  0.507  0.465  0.831  1.0
  O  O22  1  0.493  0.535  0.169  1.0
  O  O23  1  0.139  0.252  0.874  1.0
  O  O24  1  0.606  0.797  0.023  1.0
  O  O25  1  0.169  0.493  0.535  1.0
  O  O26  1  0.465  0.831  0.507  1.0
  O  O27  1  0.023  0.606  0.797  1.0
  O  O28  1  0.252  0.874  0.139  1.0
  O  O29  1  0.841  0.470  0.798  1.0
  O  O30  1  0.126  0.861  0.748  1.0
  O  O31  1  0.203  0.977  0.394  1.0
  O  O32  1  0.798  0.841  0.470  1.0
  O  O33  1  0.470  0.798  0.841  1.0
[/CIF]
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The material structure described by Cu2(SO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.685
_cell_length_b   8.685
_cell_length_c   8.685
_cell_angle_alpha   54.913
_cell_angle_beta   54.913
_cell_angle_gamma   54.913
_symmetry_Int_Tables_number   1
_cell_volume   408.385
_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  0.145  0.145  0.145  1.0
  Cu  Cu1  1  0.345  0.345  0.345  1.0
  Cu  Cu2  1  0.655  0.655  0.655  1.0
  Cu  Cu3  1  0.855  0.855  0.855  1.0
  S  S4  1  0.749  0.042  0.458  1.0
  S  S5  1  0.958  0.542  0.251  1.0
  S  S6  1  0.542  0.251  0.958  1.0
  S  S7  1  0.458  0.749  0.042  1.0
  S  S8  1  0.042  0.458  0.749  1.0
  S  S9  1  0.251  0.958  0.542  1.0
  O  O10  1  0.530  0.202  0.159  1.0
  O  O11  1  0.202  0.159  0.530  1.0
  O  O12  1  0.797  0.023  0.606  1.0
  O  O13  1  0.874  0.139  0.252  1.0
  O  O14  1  0.159  0.530  0.202  1.0
  O  O15  1  0.748  0.126  0.861  1.0
  O  O16  1  0.977  0.394  0.203  1.0
  O  O17  1  0.535  0.169  0.493  1.0
  O  O18  1  0.831  0.507  0.465  1.0
  O  O19  1  0.394  0.203  0.977  1.0
  O  O20  1  0.861  0.748  0.126  1.0
  O  O21  1  0.507  0.465  0.831  1.0
  O  O22  1  0.493  0.535  0.169  1.0
  O  O23  1  0.139  0.252  0.874  1.0
  O  O24  1  0.606  0.797  0.023  1.0
  O  O25  1  0.169  0.493  0.535  1.0
  O  O26  1  0.465  0.831  0.507  1.0
  O  O27  1  0.023  0.606  0.797  1.0
  O  O28  1  0.252  0.874  0.139  1.0
  O  O29  1  0.841  0.470  0.798  1.0
  O  O30  1  0.126  0.861  0.748  1.0
  O  O31  1  0.203  0.977  0.394  1.0
  O  O32  1  0.798  0.841  0.470  1.0
  O  O33  1  0.470  0.798  0.841  1.0
[/CIF]
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