The material structure described by Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(2) and five equivalent S(1) atoms. Cr(1) is bonded to six equivalent S(1) atoms to form face-sharing CrS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to five equivalent Ba(1) and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to six equivalent Ba(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_Ba3CrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.294
_cell_length_b   9.294
_cell_length_c   6.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   461.300
_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  0.621  0.000  0.330  1.0
  Ba  Ba1  1  0.621  0.621  0.830  1.0
  Ba  Ba2  1  0.000  0.379  0.830  1.0
  Ba  Ba3  1  0.000  0.621  0.330  1.0
  Ba  Ba4  1  0.379  0.379  0.330  1.0
  Ba  Ba5  1  0.379  0.000  0.830  1.0
  Cr  Cr6  1  0.000  0.000  0.595  1.0
  Cr  Cr7  1  0.000  0.000  0.095  1.0
  S  S8  1  0.000  0.208  0.345  1.0
  S  S9  1  0.792  0.000  0.845  1.0
  S  S10  1  0.208  0.208  0.845  1.0
  S  S11  1  0.792  0.792  0.345  1.0
  S  S12  1  0.208  0.000  0.345  1.0
  S  S13  1  0.000  0.792  0.845  1.0
  S  S14  1  0.333  0.667  0.080  1.0
  S  S15  1  0.667  0.333  0.580  1.0
  S  S16  1  0.667  0.333  0.080  1.0
  S  S17  1  0.333  0.667  0.580  1.0
[/CIF]
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The material structure described by Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(2) and five equivalent S(1) atoms. Cr(1) is bonded to six equivalent S(1) atoms to form face-sharing CrS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to five equivalent Ba(1) and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to six equivalent Ba(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_Ba3CrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.294
_cell_length_b   9.294
_cell_length_c   6.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   461.300
_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  0.621  0.000  0.330  1.0
  Ba  Ba1  1  0.621  0.621  0.830  1.0
  Ba  Ba2  1  0.000  0.379  0.830  1.0
  Ba  Ba3  1  0.000  0.621  0.330  1.0
  Ba  Ba4  1  0.379  0.379  0.330  1.0
  Ba  Ba5  1  0.379  0.000  0.830  1.0
  Cr  Cr6  1  0.000  0.000  0.595  1.0
  Cr  Cr7  1  0.000  0.000  0.095  1.0
  S  S8  1  0.000  0.208  0.345  1.0
  S  S9  1  0.792  0.000  0.845  1.0
  S  S10  1  0.208  0.208  0.845  1.0
  S  S11  1  0.792  0.792  0.345  1.0
  S  S12  1  0.208  0.000  0.345  1.0
  S  S13  1  0.000  0.792  0.845  1.0
  S  S14  1  0.333  0.667  0.080  1.0
  S  S15  1  0.667  0.333  0.580  1.0
  S  S16  1  0.667  0.333  0.080  1.0
  S  S17  1  0.333  0.667  0.580  1.0
[/CIF]
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