The compound described by Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent Cl(1) atoms. Cu(1) is bonded to two equivalent S(1) and four equivalent Cl(1) atoms to form corner-sharing CuS2Cl4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to five equivalent Ba(1) and one Cu(1) atom to form SBa5Cu octahedra that share corners with five equivalent S(1)Ba5Cu octahedra, corners with twelve equivalent Cl(1)Ba4Cu2 octahedra, edges with eight equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Cl(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. Cl(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form ClBa4Cu2 octahedra that share corners with two equivalent Cl(1)Ba4Cu2 octahedra, corners with twelve equivalent S(1)Ba5Cu octahedra, edges with two equivalent Cl(1)Ba4Cu2 octahedra, faces with four equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Cl(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cu(SCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.450
_cell_length_b   8.450
_cell_length_c   8.450
_cell_angle_alpha   146.525
_cell_angle_beta   146.525
_cell_angle_gamma   48.067
_symmetry_Int_Tables_number   1
_cell_volume   182.807
_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  0.354  0.354  0.000  1.0
  Ba  Ba1  1  0.646  0.646  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.156  0.156  0.000  1.0
  S  S4  1  0.844  0.844  0.000  1.0
  Cl  Cl5  1  0.500  0.000  0.500  1.0
  Cl  Cl6  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent Cl(1) atoms. Cu(1) is bonded to two equivalent S(1) and four equivalent Cl(1) atoms to form corner-sharing CuS2Cl4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to five equivalent Ba(1) and one Cu(1) atom to form SBa5Cu octahedra that share corners with five equivalent S(1)Ba5Cu octahedra, corners with twelve equivalent Cl(1)Ba4Cu2 octahedra, edges with eight equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Cl(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. Cl(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form ClBa4Cu2 octahedra that share corners with two equivalent Cl(1)Ba4Cu2 octahedra, corners with twelve equivalent S(1)Ba5Cu octahedra, edges with two equivalent Cl(1)Ba4Cu2 octahedra, faces with four equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Cl(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cu(SCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.450
_cell_length_b   8.450
_cell_length_c   8.450
_cell_angle_alpha   146.525
_cell_angle_beta   146.525
_cell_angle_gamma   48.067
_symmetry_Int_Tables_number   1
_cell_volume   182.807
_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  0.354  0.354  0.000  1.0
  Ba  Ba1  1  0.646  0.646  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.156  0.156  0.000  1.0
  S  S4  1  0.844  0.844  0.000  1.0
  Cl  Cl5  1  0.500  0.000  0.500  1.0
  Cl  Cl6  1  0.000  0.500  0.500  1.0
[/CIF]
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