The material described by Cs2Ni3Se4 crystallizes in the orthorhombic Fmmm space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to four equivalent Se(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Ni3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.137
_cell_length_b   6.137
_cell_length_c   7.993
_cell_angle_alpha   101.324
_cell_angle_beta   101.324
_cell_angle_gamma   119.242
_symmetry_Int_Tables_number   1
_cell_volume   242.055
_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
  Cs  Cs0  1  0.341  0.341  0.682  1.0
  Cs  Cs1  1  0.659  0.659  0.318  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.270  0.935  0.205  1.0
  Se  Se6  1  0.730  0.065  0.795  1.0
  Se  Se7  1  0.065  0.730  0.795  1.0
  Se  Se8  1  0.935  0.270  0.205  1.0
[/CIF]
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The material described by Cs2Ni3Se4 crystallizes in the orthorhombic Fmmm space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to four equivalent Se(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Ni3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.137
_cell_length_b   6.137
_cell_length_c   7.993
_cell_angle_alpha   101.324
_cell_angle_beta   101.324
_cell_angle_gamma   119.242
_symmetry_Int_Tables_number   1
_cell_volume   242.055
_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
  Cs  Cs0  1  0.341  0.341  0.682  1.0
  Cs  Cs1  1  0.659  0.659  0.318  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.270  0.935  0.205  1.0
  Se  Se6  1  0.730  0.065  0.795  1.0
  Se  Se7  1  0.065  0.730  0.795  1.0
  Se  Se8  1  0.935  0.270  0.205  1.0
[/CIF]
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