The material structure described by Cu2BaSnS4 crystallizes in the trigonal P3_121 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form SnS4 tetrahedra that share corners with eight equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Cu(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SBa2Cu2Sn trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   6.437
_cell_length_c   15.831
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   567.987
_cell_formula_units_Z   3
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  0.426  0.426  0.500  1.0
  Ba  Ba1  1  0.000  0.574  0.167  1.0
  Ba  Ba2  1  0.574  0.000  0.833  1.0
  Cu  Cu3  1  0.370  0.434  0.745  1.0
  Cu  Cu4  1  0.936  0.566  0.921  1.0
  Cu  Cu5  1  0.434  0.370  0.255  1.0
  Cu  Cu6  1  0.064  0.630  0.412  1.0
  Cu  Cu7  1  0.566  0.936  0.079  1.0
  Cu  Cu8  1  0.630  0.064  0.588  1.0
  Sn  Sn9  1  0.705  0.000  0.333  1.0
  Sn  Sn10  1  0.000  0.705  0.667  1.0
  Sn  Sn11  1  0.295  0.295  0.000  1.0
  S  S12  1  0.765  0.652  0.336  1.0
  S  S13  1  0.887  0.235  0.002  1.0
  S  S14  1  0.348  0.113  0.669  1.0
  S  S15  1  0.113  0.348  0.331  1.0
  S  S16  1  0.235  0.887  0.998  1.0
  S  S17  1  0.652  0.765  0.664  1.0
  S  S18  1  0.940  0.440  0.546  1.0
  S  S19  1  0.501  0.060  0.213  1.0
  S  S20  1  0.060  0.501  0.787  1.0
  S  S21  1  0.440  0.940  0.454  1.0
  S  S22  1  0.499  0.560  0.120  1.0
  S  S23  1  0.560  0.499  0.880  1.0
[/CIF]
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The material structure described by Cu2BaSnS4 crystallizes in the trigonal P3_121 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form SnS4 tetrahedra that share corners with eight equivalent Cu(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Cu(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SBa2Cu2Sn trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   6.437
_cell_length_c   15.831
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   567.987
_cell_formula_units_Z   3
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  0.426  0.426  0.500  1.0
  Ba  Ba1  1  0.000  0.574  0.167  1.0
  Ba  Ba2  1  0.574  0.000  0.833  1.0
  Cu  Cu3  1  0.370  0.434  0.745  1.0
  Cu  Cu4  1  0.936  0.566  0.921  1.0
  Cu  Cu5  1  0.434  0.370  0.255  1.0
  Cu  Cu6  1  0.064  0.630  0.412  1.0
  Cu  Cu7  1  0.566  0.936  0.079  1.0
  Cu  Cu8  1  0.630  0.064  0.588  1.0
  Sn  Sn9  1  0.705  0.000  0.333  1.0
  Sn  Sn10  1  0.000  0.705  0.667  1.0
  Sn  Sn11  1  0.295  0.295  0.000  1.0
  S  S12  1  0.765  0.652  0.336  1.0
  S  S13  1  0.887  0.235  0.002  1.0
  S  S14  1  0.348  0.113  0.669  1.0
  S  S15  1  0.113  0.348  0.331  1.0
  S  S16  1  0.235  0.887  0.998  1.0
  S  S17  1  0.652  0.765  0.664  1.0
  S  S18  1  0.940  0.440  0.546  1.0
  S  S19  1  0.501  0.060  0.213  1.0
  S  S20  1  0.060  0.501  0.787  1.0
  S  S21  1  0.440  0.940  0.454  1.0
  S  S22  1  0.499  0.560  0.120  1.0
  S  S23  1  0.560  0.499  0.880  1.0
[/CIF]
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