The material described by Ni3Se4(O5Cl)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Se(1) and one Se(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Ni3Se4(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.732
_cell_length_b   7.235
_cell_length_c   7.782
_cell_angle_alpha   62.355
_cell_angle_beta   82.392
_cell_angle_gamma   73.474
_symmetry_Int_Tables_number   1
_cell_volume   274.060
_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  0.258  0.702  0.000  1.0
  Cl  Cl1  1  0.742  0.298  1.000  1.0
  Ni  Ni2  1  1.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.372  0.253  1.0
  Ni  Ni4  1  0.500  0.627  0.747  1.0
  O  O5  1  0.501  0.888  0.224  1.0
  O  O6  1  0.500  0.112  0.776  1.0
  O  O7  1  0.712  0.538  0.555  1.0
  O  O8  1  0.712  0.092  0.445  1.0
  O  O9  1  0.289  0.463  0.445  1.0
  O  O10  1  0.288  0.908  0.555  1.0
  O  O11  1  0.766  0.529  0.219  1.0
  O  O12  1  0.766  0.749  0.782  1.0
  O  O13  1  0.234  0.471  0.781  1.0
  O  O14  1  0.233  0.251  0.219  1.0
  Se  Se15  1  0.779  0.687  0.324  1.0
  Se  Se16  1  0.779  0.011  0.676  1.0
  Se  Se17  1  0.221  0.313  0.676  1.0
  Se  Se18  1  0.221  0.988  0.324  1.0
[/CIF]
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The material described by Ni3Se4(O5Cl)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Se(1) and one Se(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Ni3Se4(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.732
_cell_length_b   7.235
_cell_length_c   7.782
_cell_angle_alpha   62.355
_cell_angle_beta   82.392
_cell_angle_gamma   73.474
_symmetry_Int_Tables_number   1
_cell_volume   274.060
_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  0.258  0.702  0.000  1.0
  Cl  Cl1  1  0.742  0.298  1.000  1.0
  Ni  Ni2  1  1.000  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.372  0.253  1.0
  Ni  Ni4  1  0.500  0.627  0.747  1.0
  O  O5  1  0.501  0.888  0.224  1.0
  O  O6  1  0.500  0.112  0.776  1.0
  O  O7  1  0.712  0.538  0.555  1.0
  O  O8  1  0.712  0.092  0.445  1.0
  O  O9  1  0.289  0.463  0.445  1.0
  O  O10  1  0.288  0.908  0.555  1.0
  O  O11  1  0.766  0.529  0.219  1.0
  O  O12  1  0.766  0.749  0.782  1.0
  O  O13  1  0.234  0.471  0.781  1.0
  O  O14  1  0.233  0.251  0.219  1.0
  Se  Se15  1  0.779  0.687  0.324  1.0
  Se  Se16  1  0.779  0.011  0.676  1.0
  Se  Se17  1  0.221  0.313  0.676  1.0
  Se  Se18  1  0.221  0.988  0.324  1.0
[/CIF]
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