The compound described by CuSO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one S(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CuSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.852
_cell_length_b   6.617
_cell_length_c   8.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.164
_cell_formula_units_Z   4
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  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.951  0.750  0.317  1.0
  S  S5  1  0.451  0.250  0.183  1.0
  S  S6  1  0.049  0.250  0.683  1.0
  S  S7  1  0.549  0.750  0.817  1.0
  O  O8  1  0.188  0.435  0.631  1.0
  O  O9  1  0.688  0.565  0.869  1.0
  O  O10  1  0.812  0.935  0.369  1.0
  O  O11  1  0.312  0.065  0.131  1.0
  O  O12  1  0.812  0.565  0.369  1.0
  O  O13  1  0.312  0.435  0.131  1.0
  O  O14  1  0.188  0.065  0.631  1.0
  O  O15  1  0.688  0.935  0.869  1.0
  O  O16  1  0.263  0.750  0.868  1.0
  O  O17  1  0.763  0.250  0.632  1.0
  O  O18  1  0.737  0.250  0.132  1.0
  O  O19  1  0.237  0.750  0.368  1.0
  O  O20  1  0.568  0.750  0.636  1.0
  O  O21  1  0.068  0.250  0.864  1.0
  O  O22  1  0.432  0.250  0.364  1.0
  O  O23  1  0.932  0.750  0.136  1.0
[/CIF]
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The compound described by CuSO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one S(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CuSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.852
_cell_length_b   6.617
_cell_length_c   8.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.164
_cell_formula_units_Z   4
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  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.951  0.750  0.317  1.0
  S  S5  1  0.451  0.250  0.183  1.0
  S  S6  1  0.049  0.250  0.683  1.0
  S  S7  1  0.549  0.750  0.817  1.0
  O  O8  1  0.188  0.435  0.631  1.0
  O  O9  1  0.688  0.565  0.869  1.0
  O  O10  1  0.812  0.935  0.369  1.0
  O  O11  1  0.312  0.065  0.131  1.0
  O  O12  1  0.812  0.565  0.369  1.0
  O  O13  1  0.312  0.435  0.131  1.0
  O  O14  1  0.188  0.065  0.631  1.0
  O  O15  1  0.688  0.935  0.869  1.0
  O  O16  1  0.263  0.750  0.868  1.0
  O  O17  1  0.763  0.250  0.632  1.0
  O  O18  1  0.737  0.250  0.132  1.0
  O  O19  1  0.237  0.750  0.368  1.0
  O  O20  1  0.568  0.750  0.636  1.0
  O  O21  1  0.068  0.250  0.864  1.0
  O  O22  1  0.432  0.250  0.364  1.0
  O  O23  1  0.932  0.750  0.136  1.0
[/CIF]
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