The crystal structure described by In2GaBiS6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(6), two equivalent S(3), and two equivalent S(5) atoms to form InS6 octahedra that share corners with two equivalent In(2)S6 octahedra, corners with three equivalent Ga(1)S4 tetrahedra, and edges with two equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second In site, In(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(2) atoms to form InS6 octahedra that share corners with two equivalent In(1)S6 octahedra, edges with four equivalent In(2)S6 octahedra, and edges with two equivalent Ga(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Ga(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form GaS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra, corners with two equivalent Ga(1)S4 tetrahedra, and edges with two equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. Bi(1) is bonded in a 5-coordinate geometry to two equivalent S(6) and three equivalent S(3) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one In(1), two equivalent In(2), and one Ga(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent In(2) atoms. In the third S site, S(3) is bonded to two equivalent In(1) and three equivalent Bi(1) atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent Ga(1) atoms. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to two equivalent In(1) and one Ga(1) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_In2GaBiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   11.382
_cell_length_c   12.466
_cell_angle_alpha   63.256
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   486.935
_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
  In  In0  1  0.250  0.258  0.776  1.0
  In  In1  1  0.750  0.742  0.224  1.0
  In  In2  1  0.750  0.949  0.643  1.0
  In  In3  1  0.250  0.051  0.357  1.0
  Ga  Ga4  1  0.250  0.832  0.906  1.0
  Ga  Ga5  1  0.750  0.168  0.094  1.0
  Bi  Bi6  1  0.750  0.590  0.612  1.0
  Bi  Bi7  1  0.250  0.410  0.388  1.0
  S  S8  1  0.750  0.962  0.264  1.0
  S  S9  1  0.250  0.845  0.568  1.0
  S  S10  1  0.750  0.359  0.603  1.0
  S  S11  1  0.250  0.262  0.132  1.0
  S  S12  1  0.750  0.738  0.868  1.0
  S  S13  1  0.250  0.038  0.736  1.0
  S  S14  1  0.250  0.641  0.397  1.0
  S  S15  1  0.750  0.143  0.923  1.0
  S  S16  1  0.250  0.857  0.077  1.0
  S  S17  1  0.750  0.155  0.432  1.0
  S  S18  1  0.250  0.487  0.779  1.0
  S  S19  1  0.750  0.513  0.221  1.0
[/CIF]
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The crystal structure described by In2GaBiS6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(6), two equivalent S(3), and two equivalent S(5) atoms to form InS6 octahedra that share corners with two equivalent In(2)S6 octahedra, corners with three equivalent Ga(1)S4 tetrahedra, and edges with two equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second In site, In(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(2) atoms to form InS6 octahedra that share corners with two equivalent In(1)S6 octahedra, edges with four equivalent In(2)S6 octahedra, and edges with two equivalent Ga(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Ga(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form GaS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra, corners with two equivalent Ga(1)S4 tetrahedra, and edges with two equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. Bi(1) is bonded in a 5-coordinate geometry to two equivalent S(6) and three equivalent S(3) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one In(1), two equivalent In(2), and one Ga(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent In(2) atoms. In the third S site, S(3) is bonded to two equivalent In(1) and three equivalent Bi(1) atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent Ga(1) atoms. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to two equivalent In(1) and one Ga(1) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_In2GaBiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   11.382
_cell_length_c   12.466
_cell_angle_alpha   63.256
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   486.935
_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
  In  In0  1  0.250  0.258  0.776  1.0
  In  In1  1  0.750  0.742  0.224  1.0
  In  In2  1  0.750  0.949  0.643  1.0
  In  In3  1  0.250  0.051  0.357  1.0
  Ga  Ga4  1  0.250  0.832  0.906  1.0
  Ga  Ga5  1  0.750  0.168  0.094  1.0
  Bi  Bi6  1  0.750  0.590  0.612  1.0
  Bi  Bi7  1  0.250  0.410  0.388  1.0
  S  S8  1  0.750  0.962  0.264  1.0
  S  S9  1  0.250  0.845  0.568  1.0
  S  S10  1  0.750  0.359  0.603  1.0
  S  S11  1  0.250  0.262  0.132  1.0
  S  S12  1  0.750  0.738  0.868  1.0
  S  S13  1  0.250  0.038  0.736  1.0
  S  S14  1  0.250  0.641  0.397  1.0
  S  S15  1  0.750  0.143  0.923  1.0
  S  S16  1  0.250  0.857  0.077  1.0
  S  S17  1  0.750  0.155  0.432  1.0
  S  S18  1  0.250  0.487  0.779  1.0
  S  S19  1  0.750  0.513  0.221  1.0
[/CIF]
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