The material described by Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(2) and two equivalent Cl(1) atoms to form edge-sharing CoCl2O4 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted edge-sharing CoCl2O4 octahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one Se(1) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3Se4(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   7.517
_cell_length_c   7.973
_cell_angle_alpha   61.873
_cell_angle_beta   81.536
_cell_angle_gamma   71.805
_symmetry_Int_Tables_number   1
_cell_volume   298.266
_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
  Cl  Cl0  1  0.253  0.203  0.000  1.0
  Cl  Cl1  1  0.747  0.797  0.000  1.0
  Co  Co2  1  0.000  0.000  1.000  1.0
  Co  Co3  1  0.500  0.128  0.744  1.0
  Co  Co4  1  0.500  0.872  0.256  1.0
  O  O5  1  0.500  0.611  0.779  1.0
  O  O6  1  0.500  0.389  0.221  1.0
  O  O7  1  0.237  0.969  0.784  1.0
  O  O8  1  0.237  0.753  0.216  1.0
  O  O9  1  0.763  0.031  0.216  1.0
  O  O10  1  0.763  0.247  0.784  1.0
  O  O11  1  0.286  0.962  0.449  1.0
  O  O12  1  0.286  0.411  0.551  1.0
  O  O13  1  0.714  0.038  0.551  1.0
  O  O14  1  0.714  0.589  0.449  1.0
  Se  Se15  1  0.225  0.817  0.679  1.0
  Se  Se16  1  0.225  0.496  0.321  1.0
  Se  Se17  1  0.775  0.183  0.321  1.0
  Se  Se18  1  0.775  0.504  0.679  1.0
[/CIF]
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The material described by Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(2) and two equivalent Cl(1) atoms to form edge-sharing CoCl2O4 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted edge-sharing CoCl2O4 octahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one Se(1) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3Se4(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   7.517
_cell_length_c   7.973
_cell_angle_alpha   61.873
_cell_angle_beta   81.536
_cell_angle_gamma   71.805
_symmetry_Int_Tables_number   1
_cell_volume   298.266
_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
  Cl  Cl0  1  0.253  0.203  0.000  1.0
  Cl  Cl1  1  0.747  0.797  0.000  1.0
  Co  Co2  1  0.000  0.000  1.000  1.0
  Co  Co3  1  0.500  0.128  0.744  1.0
  Co  Co4  1  0.500  0.872  0.256  1.0
  O  O5  1  0.500  0.611  0.779  1.0
  O  O6  1  0.500  0.389  0.221  1.0
  O  O7  1  0.237  0.969  0.784  1.0
  O  O8  1  0.237  0.753  0.216  1.0
  O  O9  1  0.763  0.031  0.216  1.0
  O  O10  1  0.763  0.247  0.784  1.0
  O  O11  1  0.286  0.962  0.449  1.0
  O  O12  1  0.286  0.411  0.551  1.0
  O  O13  1  0.714  0.038  0.551  1.0
  O  O14  1  0.714  0.589  0.449  1.0
  Se  Se15  1  0.225  0.817  0.679  1.0
  Se  Se16  1  0.225  0.496  0.321  1.0
  Se  Se17  1  0.775  0.183  0.321  1.0
  Se  Se18  1  0.775  0.504  0.679  1.0
[/CIF]
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