The material structure described by Gd3Si2O8Br crystallizes in the orthorhombic Ima2 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one Br(1) atom. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(1), and two equivalent Br(1) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Gd(1) and one Si(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Gd(1) and one Si(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Gd(2), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Gd(2), two equivalent Gd(1), and one Si(1) atom. Br(1) is bonded in a square co-planar geometry to two equivalent Gd(1) and two equivalent Gd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3Si2BrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.331
_cell_length_b   10.331
_cell_length_c   10.331
_cell_angle_alpha   144.260
_cell_angle_beta   140.427
_cell_angle_gamma   54.374
_symmetry_Int_Tables_number   1
_cell_volume   407.560
_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  0.092  0.718  0.634  1.0
  Gd  Gd1  1  0.917  0.282  0.374  1.0
  Gd  Gd2  1  0.592  0.957  0.374  1.0
  Gd  Gd3  1  0.417  0.043  0.634  1.0
  Gd  Gd4  1  0.984  0.620  0.104  1.0
  Gd  Gd5  1  0.484  0.380  0.364  1.0
  Si  Si6  1  0.095  0.221  0.117  1.0
  Si  Si7  1  0.896  0.779  0.875  1.0
  Si  Si8  1  0.595  0.479  0.875  1.0
  Si  Si9  1  0.396  0.521  0.117  1.0
  Br  Br10  1  0.246  0.985  0.732  1.0
  Br  Br11  1  0.746  0.015  0.261  1.0
  O  O12  1  0.163  0.443  0.255  1.0
  O  O13  1  0.812  0.557  0.720  1.0
  O  O14  1  0.663  0.408  0.720  1.0
  O  O15  1  0.312  0.592  0.255  1.0
  O  O16  1  0.800  0.642  0.216  1.0
  O  O17  1  0.574  0.358  0.158  1.0
  O  O18  1  0.300  0.084  0.158  1.0
  O  O19  1  0.074  0.916  0.216  1.0
  O  O20  1  0.227  0.353  0.771  1.0
  O  O21  1  0.418  0.647  0.874  1.0
  O  O22  1  0.727  0.956  0.874  1.0
  O  O23  1  0.918  0.044  0.771  1.0
  O  O24  1  0.035  0.322  0.292  1.0
  O  O25  1  0.970  0.678  0.713  1.0
  O  O26  1  0.535  0.243  0.713  1.0
  O  O27  1  0.470  0.757  0.292  1.0
[/CIF]
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The material structure described by Gd3Si2O8Br crystallizes in the orthorhombic Ima2 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one Br(1) atom. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(1), and two equivalent Br(1) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Gd(1) and one Si(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Gd(1) and one Si(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Gd(2), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Gd(2), two equivalent Gd(1), and one Si(1) atom. Br(1) is bonded in a square co-planar geometry to two equivalent Gd(1) and two equivalent Gd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3Si2BrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.331
_cell_length_b   10.331
_cell_length_c   10.331
_cell_angle_alpha   144.260
_cell_angle_beta   140.427
_cell_angle_gamma   54.374
_symmetry_Int_Tables_number   1
_cell_volume   407.560
_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  0.092  0.718  0.634  1.0
  Gd  Gd1  1  0.917  0.282  0.374  1.0
  Gd  Gd2  1  0.592  0.957  0.374  1.0
  Gd  Gd3  1  0.417  0.043  0.634  1.0
  Gd  Gd4  1  0.984  0.620  0.104  1.0
  Gd  Gd5  1  0.484  0.380  0.364  1.0
  Si  Si6  1  0.095  0.221  0.117  1.0
  Si  Si7  1  0.896  0.779  0.875  1.0
  Si  Si8  1  0.595  0.479  0.875  1.0
  Si  Si9  1  0.396  0.521  0.117  1.0
  Br  Br10  1  0.246  0.985  0.732  1.0
  Br  Br11  1  0.746  0.015  0.261  1.0
  O  O12  1  0.163  0.443  0.255  1.0
  O  O13  1  0.812  0.557  0.720  1.0
  O  O14  1  0.663  0.408  0.720  1.0
  O  O15  1  0.312  0.592  0.255  1.0
  O  O16  1  0.800  0.642  0.216  1.0
  O  O17  1  0.574  0.358  0.158  1.0
  O  O18  1  0.300  0.084  0.158  1.0
  O  O19  1  0.074  0.916  0.216  1.0
  O  O20  1  0.227  0.353  0.771  1.0
  O  O21  1  0.418  0.647  0.874  1.0
  O  O22  1  0.727  0.956  0.874  1.0
  O  O23  1  0.918  0.044  0.771  1.0
  O  O24  1  0.035  0.322  0.292  1.0
  O  O25  1  0.970  0.678  0.713  1.0
  O  O26  1  0.535  0.243  0.713  1.0
  O  O27  1  0.470  0.757  0.292  1.0
[/CIF]
.