The structure described by CuSO9 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 trigonal pyramids. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted SO4 trigonal pyramids that share  a cornercorner with one Cu(1)O6 octahedra and  a cornercorner with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one S(1) and one O(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(1) and one O(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one O(7) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(2) and one O(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one O(5) and one O(6) atom. is represented by the CIF card [CIF]
data_CuSO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   5.939
_cell_length_c   12.120
_cell_angle_alpha   100.272
_cell_angle_beta   89.305
_cell_angle_gamma   85.317
_symmetry_Int_Tables_number   1
_cell_volume   324.464
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  S  S2  1  0.330  0.037  0.277  1.0
  S  S3  1  0.670  0.963  0.723  1.0
  O  O4  1  0.233  0.903  0.175  1.0
  O  O5  1  0.767  0.097  0.825  1.0
  O  O6  1  0.148  0.240  0.327  1.0
  O  O7  1  0.852  0.760  0.673  1.0
  O  O8  1  0.271  0.813  0.391  1.0
  O  O9  1  0.729  0.187  0.609  1.0
  O  O10  1  0.635  0.026  0.301  1.0
  O  O11  1  0.365  0.974  0.699  1.0
  O  O12  1  0.690  0.766  0.012  1.0
  O  O13  1  0.310  0.234  0.988  1.0
  O  O14  1  0.744  0.230  0.087  1.0
  O  O15  1  0.256  0.770  0.913  1.0
  O  O16  1  0.592  0.518  0.463  1.0
  O  O17  1  0.408  0.482  0.537  1.0
  O  O18  1  0.015  0.758  0.415  1.0
  O  O19  1  0.985  0.242  0.585  1.0
  O  O20  1  0.456  0.319  0.075  1.0
  O  O21  1  0.544  0.681  0.925  1.0
[/CIF]
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The structure described by CuSO9 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 trigonal pyramids. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted SO4 trigonal pyramids that share  a cornercorner with one Cu(1)O6 octahedra and  a cornercorner with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one S(1) and one O(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one O(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(1) and one O(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one O(7) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(2) and one O(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one O(5) and one O(6) atom. is represented by the CIF card [CIF]
data_CuSO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   5.939
_cell_length_c   12.120
_cell_angle_alpha   100.272
_cell_angle_beta   89.305
_cell_angle_gamma   85.317
_symmetry_Int_Tables_number   1
_cell_volume   324.464
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  S  S2  1  0.330  0.037  0.277  1.0
  S  S3  1  0.670  0.963  0.723  1.0
  O  O4  1  0.233  0.903  0.175  1.0
  O  O5  1  0.767  0.097  0.825  1.0
  O  O6  1  0.148  0.240  0.327  1.0
  O  O7  1  0.852  0.760  0.673  1.0
  O  O8  1  0.271  0.813  0.391  1.0
  O  O9  1  0.729  0.187  0.609  1.0
  O  O10  1  0.635  0.026  0.301  1.0
  O  O11  1  0.365  0.974  0.699  1.0
  O  O12  1  0.690  0.766  0.012  1.0
  O  O13  1  0.310  0.234  0.988  1.0
  O  O14  1  0.744  0.230  0.087  1.0
  O  O15  1  0.256  0.770  0.913  1.0
  O  O16  1  0.592  0.518  0.463  1.0
  O  O17  1  0.408  0.482  0.537  1.0
  O  O18  1  0.015  0.758  0.415  1.0
  O  O19  1  0.985  0.242  0.585  1.0
  O  O20  1  0.456  0.319  0.075  1.0
  O  O21  1  0.544  0.681  0.925  1.0
[/CIF]
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