The crystal structure described by Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), one Br(1), two equivalent Br(2), and three equivalent Br(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent Br(1), and two equivalent Br(2) atoms. S(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(3) is bonded in a distorted T-shaped geometry to three equivalent Nd(1) atoms. In the second Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Nd(2) atoms. In the third Br site, Br(2) is bonded in a 3-coordinate geometry to one Nd(2) and two equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3S2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.927
_cell_length_b   7.256
_cell_length_c   22.787
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1145.465
_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
  Nd  Nd0  1  0.055  0.380  0.396  1.0
  Nd  Nd1  1  0.555  0.120  0.604  1.0
  Nd  Nd2  1  0.445  0.880  0.104  1.0
  Nd  Nd3  1  0.945  0.620  0.896  1.0
  Nd  Nd4  1  0.945  0.620  0.604  1.0
  Nd  Nd5  1  0.445  0.880  0.396  1.0
  Nd  Nd6  1  0.555  0.120  0.896  1.0
  Nd  Nd7  1  0.055  0.380  0.104  1.0
  Nd  Nd8  1  0.943  0.047  0.750  1.0
  Nd  Nd9  1  0.443  0.453  0.250  1.0
  Nd  Nd10  1  0.557  0.547  0.750  1.0
  Nd  Nd11  1  0.057  0.953  0.250  1.0
  S  S12  1  0.698  0.834  0.826  1.0
  S  S13  1  0.198  0.666  0.326  1.0
  S  S14  1  0.698  0.834  0.674  1.0
  S  S15  1  0.302  0.166  0.174  1.0
  S  S16  1  0.802  0.334  0.826  1.0
  S  S17  1  0.802  0.334  0.674  1.0
  S  S18  1  0.302  0.166  0.326  1.0
  S  S19  1  0.198  0.666  0.174  1.0
  Br  Br20  1  0.635  0.830  0.250  1.0
  Br  Br21  1  0.135  0.670  0.750  1.0
  Br  Br22  1  0.865  0.330  0.250  1.0
  Br  Br23  1  0.365  0.170  0.750  1.0
  Br  Br24  1  0.349  0.479  0.620  1.0
  Br  Br25  1  0.349  0.479  0.880  1.0
  Br  Br26  1  0.849  0.021  0.380  1.0
  Br  Br27  1  0.151  0.979  0.880  1.0
  Br  Br28  1  0.651  0.521  0.120  1.0
  Br  Br29  1  0.651  0.521  0.380  1.0
  Br  Br30  1  0.151  0.979  0.620  1.0
  Br  Br31  1  0.849  0.021  0.120  1.0
  Br  Br32  1  0.167  0.678  0.021  1.0
  Br  Br33  1  0.667  0.822  0.979  1.0
  Br  Br34  1  0.333  0.178  0.479  1.0
  Br  Br35  1  0.833  0.322  0.521  1.0
  Br  Br36  1  0.833  0.322  0.979  1.0
  Br  Br37  1  0.333  0.178  0.021  1.0
  Br  Br38  1  0.667  0.822  0.521  1.0
  Br  Br39  1  0.167  0.678  0.479  1.0
[/CIF]
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The crystal structure described by Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(1), one Br(1), two equivalent Br(2), and three equivalent Br(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent Br(1), and two equivalent Br(2) atoms. S(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(3) is bonded in a distorted T-shaped geometry to three equivalent Nd(1) atoms. In the second Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Nd(2) atoms. In the third Br site, Br(2) is bonded in a 3-coordinate geometry to one Nd(2) and two equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3S2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.927
_cell_length_b   7.256
_cell_length_c   22.787
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1145.465
_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
  Nd  Nd0  1  0.055  0.380  0.396  1.0
  Nd  Nd1  1  0.555  0.120  0.604  1.0
  Nd  Nd2  1  0.445  0.880  0.104  1.0
  Nd  Nd3  1  0.945  0.620  0.896  1.0
  Nd  Nd4  1  0.945  0.620  0.604  1.0
  Nd  Nd5  1  0.445  0.880  0.396  1.0
  Nd  Nd6  1  0.555  0.120  0.896  1.0
  Nd  Nd7  1  0.055  0.380  0.104  1.0
  Nd  Nd8  1  0.943  0.047  0.750  1.0
  Nd  Nd9  1  0.443  0.453  0.250  1.0
  Nd  Nd10  1  0.557  0.547  0.750  1.0
  Nd  Nd11  1  0.057  0.953  0.250  1.0
  S  S12  1  0.698  0.834  0.826  1.0
  S  S13  1  0.198  0.666  0.326  1.0
  S  S14  1  0.698  0.834  0.674  1.0
  S  S15  1  0.302  0.166  0.174  1.0
  S  S16  1  0.802  0.334  0.826  1.0
  S  S17  1  0.802  0.334  0.674  1.0
  S  S18  1  0.302  0.166  0.326  1.0
  S  S19  1  0.198  0.666  0.174  1.0
  Br  Br20  1  0.635  0.830  0.250  1.0
  Br  Br21  1  0.135  0.670  0.750  1.0
  Br  Br22  1  0.865  0.330  0.250  1.0
  Br  Br23  1  0.365  0.170  0.750  1.0
  Br  Br24  1  0.349  0.479  0.620  1.0
  Br  Br25  1  0.349  0.479  0.880  1.0
  Br  Br26  1  0.849  0.021  0.380  1.0
  Br  Br27  1  0.151  0.979  0.880  1.0
  Br  Br28  1  0.651  0.521  0.120  1.0
  Br  Br29  1  0.651  0.521  0.380  1.0
  Br  Br30  1  0.151  0.979  0.620  1.0
  Br  Br31  1  0.849  0.021  0.120  1.0
  Br  Br32  1  0.167  0.678  0.021  1.0
  Br  Br33  1  0.667  0.822  0.979  1.0
  Br  Br34  1  0.333  0.178  0.479  1.0
  Br  Br35  1  0.833  0.322  0.521  1.0
  Br  Br36  1  0.833  0.322  0.979  1.0
  Br  Br37  1  0.333  0.178  0.021  1.0
  Br  Br38  1  0.667  0.822  0.521  1.0
  Br  Br39  1  0.167  0.678  0.479  1.0
[/CIF]
.