The material described by Gd3SiBr3 crystallizes in the monoclinic C2 space group. There are seven inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one Si(1), one Si(3), one Br(1), one Br(3), one Br(4), and one Br(7) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Gd site, Gd(2) is bonded to one Si(1), one Si(2), one Br(2), one Br(4), one Br(6), and one Br(7) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Gd site, Gd(3) is bonded to one Si(1), one Si(2), one Br(1), one Br(3), one Br(4), and one Br(5) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth Gd site, Gd(4) is bonded to two equivalent Si(1), two equivalent Br(1), and two equivalent Br(2) atoms to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fifth Gd site, Gd(5) is bonded to one Si(2), one Si(3), one Br(1), one Br(2), one Br(3), and one Br(6) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the sixth Gd site, Gd(6) is bonded to one Si(1), one Si(3), one Br(2), one Br(4), one Br(5), and one Br(6) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the seventh Gd site, Gd(7) is bonded to two equivalent Si(1), two equivalent Br(3), and two equivalent Br(6) atoms to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one Gd(1), one Gd(2), one Gd(3), one Gd(4), one Gd(6), and one Gd(7) atom to form edge-sharing SiGd6 octahedra. In the second Si site, Si(2) is bonded to two equivalent Gd(2), two equivalent Gd(3), and two equivalent Gd(5) atoms to form edge-sharing SiGd6 octahedra. In the third Si site, Si(3) is bonded to two equivalent Gd(1), two equivalent Gd(5), and two equivalent Gd(6) atoms to form edge-sharing SiGd6 octahedra. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Gd(1), one Gd(3), one Gd(4), and one Gd(5) atom. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Gd(2), one Gd(4), one Gd(5), and one Gd(6) atom. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one Gd(1), one Gd(3), one Gd(5), and one Gd(7) atom. In the fourth Br site, Br(4) is bonded in a rectangular see-saw-like geometry to one Gd(1), one Gd(2), one Gd(3), and one Gd(6) atom. In the fifth Br site, Br(5) is bonded in a rectangular see-saw-like geometry to two equivalent Gd(3) and two equivalent Gd(6) atoms. In the sixth Br site, Br(6) is bonded in a rectangular see-saw-like geometry to one Gd(2), one Gd(5), one Gd(6), and one Gd(7) atom. In the seventh Br site, Br(7) is bonded in a rectangular see-saw-like geometry to two equivalent Gd(1) and two equivalent Gd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3SiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.092
_cell_length_b   10.139
_cell_length_c   10.143
_cell_angle_alpha   109.549
_cell_angle_beta   109.404
_cell_angle_gamma   109.373
_symmetry_Int_Tables_number   1
_cell_volume   799.782
_cell_formula_units_Z   4
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  0.477  0.488  0.238  1.0
  Gd  Gd1  1  0.752  0.240  0.262  1.0
  Gd  Gd2  1  0.749  0.011  0.488  1.0
  Gd  Gd3  1  0.238  0.475  0.488  1.0
  Gd  Gd4  1  0.261  0.750  0.238  1.0
  Gd  Gd5  1  0.023  0.262  0.012  1.0
  Gd  Gd6  1  0.012  0.024  0.262  1.0
  Gd  Gd7  1  0.489  0.750  0.012  1.0
  Gd  Gd8  1  0.488  0.240  0.478  1.0
  Gd  Gd9  1  0.011  0.488  0.751  1.0
  Gd  Gd10  1  0.262  0.011  0.023  1.0
  Gd  Gd11  1  0.238  0.262  0.750  1.0
  Si  Si12  1  0.250  0.250  0.249  1.0
  Si  Si13  1  0.501  0.001  0.251  1.0
  Si  Si14  1  0.999  0.250  0.501  1.0
  Si  Si15  1  0.250  0.500  1.000  1.0
  Br  Br16  1  0.250  0.755  0.744  1.0
  Br  Br17  1  0.512  0.506  0.756  1.0
  Br  Br18  1  0.988  0.744  0.994  1.0
  Br  Br19  1  0.744  0.249  0.755  1.0
  Br  Br20  1  0.995  0.989  0.745  1.0
  Br  Br21  1  0.250  0.995  0.506  1.0
  Br  Br22  1  0.756  0.512  0.506  1.0
  Br  Br23  1  0.506  0.249  0.994  1.0
  Br  Br24  1  0.756  0.744  0.250  1.0
  Br  Br25  1  0.744  0.995  0.989  1.0
  Br  Br26  1  0.994  0.506  0.250  1.0
  Br  Br27  1  0.505  0.755  0.511  1.0
[/CIF]
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The material described by Gd3SiBr3 crystallizes in the monoclinic C2 space group. There are seven inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one Si(1), one Si(3), one Br(1), one Br(3), one Br(4), and one Br(7) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Gd site, Gd(2) is bonded to one Si(1), one Si(2), one Br(2), one Br(4), one Br(6), and one Br(7) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Gd site, Gd(3) is bonded to one Si(1), one Si(2), one Br(1), one Br(3), one Br(4), and one Br(5) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth Gd site, Gd(4) is bonded to two equivalent Si(1), two equivalent Br(1), and two equivalent Br(2) atoms to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fifth Gd site, Gd(5) is bonded to one Si(2), one Si(3), one Br(1), one Br(2), one Br(3), and one Br(6) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the sixth Gd site, Gd(6) is bonded to one Si(1), one Si(3), one Br(2), one Br(4), one Br(5), and one Br(6) atom to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the seventh Gd site, Gd(7) is bonded to two equivalent Si(1), two equivalent Br(3), and two equivalent Br(6) atoms to form a mixture of corner and edge-sharing GdSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one Gd(1), one Gd(2), one Gd(3), one Gd(4), one Gd(6), and one Gd(7) atom to form edge-sharing SiGd6 octahedra. In the second Si site, Si(2) is bonded to two equivalent Gd(2), two equivalent Gd(3), and two equivalent Gd(5) atoms to form edge-sharing SiGd6 octahedra. In the third Si site, Si(3) is bonded to two equivalent Gd(1), two equivalent Gd(5), and two equivalent Gd(6) atoms to form edge-sharing SiGd6 octahedra. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Gd(1), one Gd(3), one Gd(4), and one Gd(5) atom. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Gd(2), one Gd(4), one Gd(5), and one Gd(6) atom. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one Gd(1), one Gd(3), one Gd(5), and one Gd(7) atom. In the fourth Br site, Br(4) is bonded in a rectangular see-saw-like geometry to one Gd(1), one Gd(2), one Gd(3), and one Gd(6) atom. In the fifth Br site, Br(5) is bonded in a rectangular see-saw-like geometry to two equivalent Gd(3) and two equivalent Gd(6) atoms. In the sixth Br site, Br(6) is bonded in a rectangular see-saw-like geometry to one Gd(2), one Gd(5), one Gd(6), and one Gd(7) atom. In the seventh Br site, Br(7) is bonded in a rectangular see-saw-like geometry to two equivalent Gd(1) and two equivalent Gd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3SiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.092
_cell_length_b   10.139
_cell_length_c   10.143
_cell_angle_alpha   109.549
_cell_angle_beta   109.404
_cell_angle_gamma   109.373
_symmetry_Int_Tables_number   1
_cell_volume   799.782
_cell_formula_units_Z   4
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  0.477  0.488  0.238  1.0
  Gd  Gd1  1  0.752  0.240  0.262  1.0
  Gd  Gd2  1  0.749  0.011  0.488  1.0
  Gd  Gd3  1  0.238  0.475  0.488  1.0
  Gd  Gd4  1  0.261  0.750  0.238  1.0
  Gd  Gd5  1  0.023  0.262  0.012  1.0
  Gd  Gd6  1  0.012  0.024  0.262  1.0
  Gd  Gd7  1  0.489  0.750  0.012  1.0
  Gd  Gd8  1  0.488  0.240  0.478  1.0
  Gd  Gd9  1  0.011  0.488  0.751  1.0
  Gd  Gd10  1  0.262  0.011  0.023  1.0
  Gd  Gd11  1  0.238  0.262  0.750  1.0
  Si  Si12  1  0.250  0.250  0.249  1.0
  Si  Si13  1  0.501  0.001  0.251  1.0
  Si  Si14  1  0.999  0.250  0.501  1.0
  Si  Si15  1  0.250  0.500  1.000  1.0
  Br  Br16  1  0.250  0.755  0.744  1.0
  Br  Br17  1  0.512  0.506  0.756  1.0
  Br  Br18  1  0.988  0.744  0.994  1.0
  Br  Br19  1  0.744  0.249  0.755  1.0
  Br  Br20  1  0.995  0.989  0.745  1.0
  Br  Br21  1  0.250  0.995  0.506  1.0
  Br  Br22  1  0.756  0.512  0.506  1.0
  Br  Br23  1  0.506  0.249  0.994  1.0
  Br  Br24  1  0.756  0.744  0.250  1.0
  Br  Br25  1  0.744  0.995  0.989  1.0
  Br  Br26  1  0.994  0.506  0.250  1.0
  Br  Br27  1  0.505  0.755  0.511  1.0
[/CIF]
.