The crystal structure described by Ba3SmInS6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Sm(1) is bonded to six equivalent S(1) atoms to form distorted SmS6 pentagonal pyramids that share faces with two equivalent In(1)S6 octahedra. In(1) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share faces with two equivalent Sm(1)S6 pentagonal pyramids. S(1) is bonded to four equivalent Ba(1), one Sm(1), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa4SmIn octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF file [CIF]
data_Ba3SmInS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.497
_cell_length_b   8.497
_cell_length_c   8.497
_cell_angle_alpha   92.567
_cell_angle_beta   92.567
_cell_angle_gamma   92.567
_symmetry_Int_Tables_number   1
_cell_volume   611.584
_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  0.870  0.630  0.250  1.0
  Ba  Ba1  1  0.250  0.870  0.630  1.0
  Ba  Ba2  1  0.630  0.250  0.870  1.0
  Ba  Ba3  1  0.750  0.130  0.370  1.0
  Ba  Ba4  1  0.370  0.750  0.130  1.0
  Ba  Ba5  1  0.130  0.370  0.750  1.0
  Sm  Sm6  1  0.250  0.250  0.250  1.0
  Sm  Sm7  1  0.750  0.750  0.750  1.0
  In  In8  1  0.500  0.500  0.500  1.0
  In  In9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.200  0.541  0.411  1.0
  S  S11  1  0.411  0.200  0.541  1.0
  S  S12  1  0.541  0.411  0.200  1.0
  S  S13  1  0.911  0.041  0.700  1.0
  S  S14  1  0.700  0.911  0.041  1.0
  S  S15  1  0.041  0.700  0.911  1.0
  S  S16  1  0.800  0.459  0.589  1.0
  S  S17  1  0.589  0.800  0.459  1.0
  S  S18  1  0.459  0.589  0.800  1.0
  S  S19  1  0.089  0.959  0.300  1.0
  S  S20  1  0.300  0.089  0.959  1.0
  S  S21  1  0.959  0.300  0.089  1.0
[/CIF]
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The crystal structure described by Ba3SmInS6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Sm(1) is bonded to six equivalent S(1) atoms to form distorted SmS6 pentagonal pyramids that share faces with two equivalent In(1)S6 octahedra. In(1) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share faces with two equivalent Sm(1)S6 pentagonal pyramids. S(1) is bonded to four equivalent Ba(1), one Sm(1), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa4SmIn octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF file [CIF]
data_Ba3SmInS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.497
_cell_length_b   8.497
_cell_length_c   8.497
_cell_angle_alpha   92.567
_cell_angle_beta   92.567
_cell_angle_gamma   92.567
_symmetry_Int_Tables_number   1
_cell_volume   611.584
_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  0.870  0.630  0.250  1.0
  Ba  Ba1  1  0.250  0.870  0.630  1.0
  Ba  Ba2  1  0.630  0.250  0.870  1.0
  Ba  Ba3  1  0.750  0.130  0.370  1.0
  Ba  Ba4  1  0.370  0.750  0.130  1.0
  Ba  Ba5  1  0.130  0.370  0.750  1.0
  Sm  Sm6  1  0.250  0.250  0.250  1.0
  Sm  Sm7  1  0.750  0.750  0.750  1.0
  In  In8  1  0.500  0.500  0.500  1.0
  In  In9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.200  0.541  0.411  1.0
  S  S11  1  0.411  0.200  0.541  1.0
  S  S12  1  0.541  0.411  0.200  1.0
  S  S13  1  0.911  0.041  0.700  1.0
  S  S14  1  0.700  0.911  0.041  1.0
  S  S15  1  0.041  0.700  0.911  1.0
  S  S16  1  0.800  0.459  0.589  1.0
  S  S17  1  0.589  0.800  0.459  1.0
  S  S18  1  0.459  0.589  0.800  1.0
  S  S19  1  0.089  0.959  0.300  1.0
  S  S20  1  0.300  0.089  0.959  1.0
  S  S21  1  0.959  0.300  0.089  1.0
[/CIF]
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