The material described by BaScCuS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ScS6 octahedra that share corners with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Sc(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_BaScCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.032
_cell_length_b   7.032
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.707
_symmetry_Int_Tables_number   1
_cell_volume   259.392
_cell_formula_units_Z   2
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  0.254  0.746  0.250  1.0
  Ba  Ba1  1  0.746  0.254  0.750  1.0
  Sc  Sc2  1  0.000  0.000  0.500  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.533  0.467  0.250  1.0
  Cu  Cu5  1  0.467  0.533  0.750  1.0
  S  S6  1  0.626  0.374  0.447  1.0
  S  S7  1  0.374  0.626  0.553  1.0
  S  S8  1  0.626  0.374  0.053  1.0
  S  S9  1  0.374  0.626  0.947  1.0
  S  S10  1  0.936  0.064  0.250  1.0
  S  S11  1  0.064  0.936  0.750  1.0
[/CIF]
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The material described by BaScCuS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ScS6 octahedra that share corners with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Sc(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_BaScCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.032
_cell_length_b   7.032
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.707
_symmetry_Int_Tables_number   1
_cell_volume   259.392
_cell_formula_units_Z   2
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  0.254  0.746  0.250  1.0
  Ba  Ba1  1  0.746  0.254  0.750  1.0
  Sc  Sc2  1  0.000  0.000  0.500  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.533  0.467  0.250  1.0
  Cu  Cu5  1  0.467  0.533  0.750  1.0
  S  S6  1  0.626  0.374  0.447  1.0
  S  S7  1  0.374  0.626  0.553  1.0
  S  S8  1  0.626  0.374  0.053  1.0
  S  S9  1  0.374  0.626  0.947  1.0
  S  S10  1  0.936  0.064  0.250  1.0
  S  S11  1  0.064  0.936  0.750  1.0
[/CIF]
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