The material described by Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), three equivalent S(2), and one Br(1) atom. In the second Gd site, Gd(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(4), four equivalent S(3), and one Br(1) atom. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the second S site, S(1) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd(1) and one Si(1) atom. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Gd(2), and one Si(1) atom. Br(1) is bonded in a distorted single-bond geometry to one Gd(2) and two equivalent Gd(1) atoms. is represented by the CIF file [CIF]
data_Gd3Si2S8Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.743
_cell_length_b   8.743
_cell_length_c   10.862
_cell_angle_alpha   81.539
_cell_angle_beta   81.539
_cell_angle_gamma   51.463
_symmetry_Int_Tables_number   1
_cell_volume   640.714
_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
  Gd  Gd0  1  0.925  0.677  0.681  1.0
  Gd  Gd1  1  0.323  0.075  0.819  1.0
  Gd  Gd2  1  0.075  0.323  0.319  1.0
  Gd  Gd3  1  0.677  0.925  0.181  1.0
  Gd  Gd4  1  0.629  0.371  0.750  1.0
  Gd  Gd5  1  0.371  0.629  0.250  1.0
  Si  Si6  1  0.306  0.379  0.024  1.0
  Si  Si7  1  0.621  0.694  0.476  1.0
  Si  Si8  1  0.694  0.621  0.976  1.0
  Si  Si9  1  0.379  0.306  0.524  1.0
  S  S10  1  0.102  0.614  0.141  1.0
  S  S11  1  0.386  0.898  0.359  1.0
  S  S12  1  0.898  0.386  0.859  1.0
  S  S13  1  0.614  0.102  0.641  1.0
  S  S14  1  0.283  0.151  0.087  1.0
  S  S15  1  0.849  0.717  0.413  1.0
  S  S16  1  0.717  0.849  0.913  1.0
  S  S17  1  0.151  0.283  0.587  1.0
  S  S18  1  0.600  0.266  0.035  1.0
  S  S19  1  0.734  0.400  0.465  1.0
  S  S20  1  0.400  0.734  0.965  1.0
  S  S21  1  0.266  0.600  0.535  1.0
  S  S22  1  0.260  0.450  0.830  1.0
  S  S23  1  0.550  0.740  0.670  1.0
  S  S24  1  0.740  0.550  0.170  1.0
  S  S25  1  0.450  0.260  0.330  1.0
  Br  Br26  1  0.986  0.014  0.250  1.0
  Br  Br27  1  0.014  0.986  0.750  1.0
[/CIF]
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The material described by Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), three equivalent S(2), and one Br(1) atom. In the second Gd site, Gd(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(4), four equivalent S(3), and one Br(1) atom. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the second S site, S(1) is bonded to one Gd(2), two equivalent Gd(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing SGd3Si trigonal pyramids. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd(1) and one Si(1) atom. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Gd(2), and one Si(1) atom. Br(1) is bonded in a distorted single-bond geometry to one Gd(2) and two equivalent Gd(1) atoms. is represented by the CIF file [CIF]
data_Gd3Si2S8Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.743
_cell_length_b   8.743
_cell_length_c   10.862
_cell_angle_alpha   81.539
_cell_angle_beta   81.539
_cell_angle_gamma   51.463
_symmetry_Int_Tables_number   1
_cell_volume   640.714
_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
  Gd  Gd0  1  0.925  0.677  0.681  1.0
  Gd  Gd1  1  0.323  0.075  0.819  1.0
  Gd  Gd2  1  0.075  0.323  0.319  1.0
  Gd  Gd3  1  0.677  0.925  0.181  1.0
  Gd  Gd4  1  0.629  0.371  0.750  1.0
  Gd  Gd5  1  0.371  0.629  0.250  1.0
  Si  Si6  1  0.306  0.379  0.024  1.0
  Si  Si7  1  0.621  0.694  0.476  1.0
  Si  Si8  1  0.694  0.621  0.976  1.0
  Si  Si9  1  0.379  0.306  0.524  1.0
  S  S10  1  0.102  0.614  0.141  1.0
  S  S11  1  0.386  0.898  0.359  1.0
  S  S12  1  0.898  0.386  0.859  1.0
  S  S13  1  0.614  0.102  0.641  1.0
  S  S14  1  0.283  0.151  0.087  1.0
  S  S15  1  0.849  0.717  0.413  1.0
  S  S16  1  0.717  0.849  0.913  1.0
  S  S17  1  0.151  0.283  0.587  1.0
  S  S18  1  0.600  0.266  0.035  1.0
  S  S19  1  0.734  0.400  0.465  1.0
  S  S20  1  0.400  0.734  0.965  1.0
  S  S21  1  0.266  0.600  0.535  1.0
  S  S22  1  0.260  0.450  0.830  1.0
  S  S23  1  0.550  0.740  0.670  1.0
  S  S24  1  0.740  0.550  0.170  1.0
  S  S25  1  0.450  0.260  0.330  1.0
  Br  Br26  1  0.986  0.014  0.250  1.0
  Br  Br27  1  0.014  0.986  0.750  1.0
[/CIF]
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