The material structure described by Cu9Se5 crystallizes in the monoclinic C2 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Cu(3), two equivalent Cu(5), one Se(1), one Se(2), and two equivalent Se(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Se(2), and two equivalent Se(1) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted tetrahedral geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the fifth Cu site, Cu(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2), one Se(1), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(2), one Cu(4), one Cu(5), two equivalent Cu(1), and two equivalent Cu(3) atoms to form a mixture of distorted corner and edge-sharing SeCu7 hexagonal pyramids. In the second Se site, Se(2) is bonded in a distorted hexagonal planar geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(4), two equivalent Cu(2), and two equivalent Cu(5) atoms. is represented by the CIF card [CIF]
data_Cu9Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.146
_cell_length_b   7.146
_cell_length_c   9.086
_cell_angle_alpha   50.634
_cell_angle_beta   50.634
_cell_angle_gamma   48.405
_symmetry_Int_Tables_number   1
_cell_volume   249.319
_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  0.472  0.145  0.291  1.0
  Cu  Cu1  1  0.855  0.528  0.709  1.0
  Cu  Cu2  1  0.266  0.946  0.085  1.0
  Cu  Cu3  1  0.062  0.612  0.326  1.0
  Cu  Cu4  1  0.388  0.938  0.674  1.0
  Cu  Cu5  1  0.640  0.360  0.500  1.0
  Cu  Cu6  1  0.054  0.734  0.915  1.0
  Cu  Cu7  1  0.867  0.400  0.131  1.0
  Cu  Cu8  1  0.600  0.133  0.869  1.0
  Se  Se9  1  0.994  0.209  0.593  1.0
  Se  Se10  1  0.415  0.585  0.000  1.0
  Se  Se11  1  0.791  0.006  0.407  1.0
  Se  Se12  1  0.194  0.418  0.788  1.0
  Se  Se13  1  0.582  0.806  0.212  1.0
[/CIF]
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The material structure described by Cu9Se5 crystallizes in the monoclinic C2 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Cu(3), two equivalent Cu(5), one Se(1), one Se(2), and two equivalent Se(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Se(2), and two equivalent Se(1) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted tetrahedral geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the fifth Cu site, Cu(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2), one Se(1), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(2), one Cu(4), one Cu(5), two equivalent Cu(1), and two equivalent Cu(3) atoms to form a mixture of distorted corner and edge-sharing SeCu7 hexagonal pyramids. In the second Se site, Se(2) is bonded in a distorted hexagonal planar geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(4), two equivalent Cu(2), and two equivalent Cu(5) atoms. is represented by the CIF card [CIF]
data_Cu9Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.146
_cell_length_b   7.146
_cell_length_c   9.086
_cell_angle_alpha   50.634
_cell_angle_beta   50.634
_cell_angle_gamma   48.405
_symmetry_Int_Tables_number   1
_cell_volume   249.319
_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  0.472  0.145  0.291  1.0
  Cu  Cu1  1  0.855  0.528  0.709  1.0
  Cu  Cu2  1  0.266  0.946  0.085  1.0
  Cu  Cu3  1  0.062  0.612  0.326  1.0
  Cu  Cu4  1  0.388  0.938  0.674  1.0
  Cu  Cu5  1  0.640  0.360  0.500  1.0
  Cu  Cu6  1  0.054  0.734  0.915  1.0
  Cu  Cu7  1  0.867  0.400  0.131  1.0
  Cu  Cu8  1  0.600  0.133  0.869  1.0
  Se  Se9  1  0.994  0.209  0.593  1.0
  Se  Se10  1  0.415  0.585  0.000  1.0
  Se  Se11  1  0.791  0.006  0.407  1.0
  Se  Se12  1  0.194  0.418  0.788  1.0
  Se  Se13  1  0.582  0.806  0.212  1.0
[/CIF]
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