The material described by Ba2CoNiS4 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. Co(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. Ni(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Co(1) atom to form SBa5Co octahedra that share corners with four equivalent S(1)Ba5Co octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S site, S(2) is bonded to one Ba(2), four equivalent Ba(1), and one Ni(1) atom to form SBa5Ni octahedra that share corners with four equivalent S(2)Ba5Ni octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 14°. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ba2CoNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.399
_cell_length_b   4.399
_cell_length_c   8.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.402
_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
  Ba  Ba0  1  0.500  0.500  0.199  1.0
  Ba  Ba1  1  0.000  0.000  0.801  1.0
  Co  Co2  1  0.500  0.500  0.588  1.0
  Ni  Ni3  1  0.000  0.000  0.413  1.0
  S  S4  1  0.500  0.500  0.841  1.0
  S  S5  1  0.000  0.000  0.155  1.0
  S  S6  1  0.500  0.000  0.502  1.0
  S  S7  1  0.000  0.500  0.502  1.0
[/CIF]
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The material described by Ba2CoNiS4 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. Co(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. Ni(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Co(1) atom to form SBa5Co octahedra that share corners with four equivalent S(1)Ba5Co octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S site, S(2) is bonded to one Ba(2), four equivalent Ba(1), and one Ni(1) atom to form SBa5Ni octahedra that share corners with four equivalent S(2)Ba5Ni octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 14°. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ba2CoNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.399
_cell_length_b   4.399
_cell_length_c   8.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.402
_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
  Ba  Ba0  1  0.500  0.500  0.199  1.0
  Ba  Ba1  1  0.000  0.000  0.801  1.0
  Co  Co2  1  0.500  0.500  0.588  1.0
  Ni  Ni3  1  0.000  0.000  0.413  1.0
  S  S4  1  0.500  0.500  0.841  1.0
  S  S5  1  0.000  0.000  0.155  1.0
  S  S6  1  0.500  0.000  0.502  1.0
  S  S7  1  0.000  0.500  0.502  1.0
[/CIF]
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