The compound described by NdSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded to four equivalent S(1) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing NdS4Br3 pentagonal bipyramids. S(1) is bonded to four equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. Br(1) is bonded in a distorted T-shaped geometry to three equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_NdSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.981
_cell_length_b   7.054
_cell_length_c   7.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.907
_symmetry_Int_Tables_number   1
_cell_volume   344.029
_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  0.709  0.318  0.965  1.0
  Nd  Nd1  1  0.791  0.682  0.465  1.0
  Nd  Nd2  1  0.291  0.682  0.035  1.0
  Nd  Nd3  1  0.209  0.318  0.535  1.0
  S  S4  1  0.991  0.448  0.241  1.0
  S  S5  1  0.491  0.448  0.259  1.0
  S  S6  1  0.009  0.552  0.759  1.0
  S  S7  1  0.509  0.552  0.741  1.0
  Br  Br8  1  0.207  0.918  0.379  1.0
  Br  Br9  1  0.707  0.918  0.121  1.0
  Br  Br10  1  0.793  0.082  0.621  1.0
  Br  Br11  1  0.293  0.082  0.879  1.0
[/CIF]
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The compound described by NdSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded to four equivalent S(1) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing NdS4Br3 pentagonal bipyramids. S(1) is bonded to four equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. Br(1) is bonded in a distorted T-shaped geometry to three equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_NdSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.981
_cell_length_b   7.054
_cell_length_c   7.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.907
_symmetry_Int_Tables_number   1
_cell_volume   344.029
_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  0.709  0.318  0.965  1.0
  Nd  Nd1  1  0.791  0.682  0.465  1.0
  Nd  Nd2  1  0.291  0.682  0.035  1.0
  Nd  Nd3  1  0.209  0.318  0.535  1.0
  S  S4  1  0.991  0.448  0.241  1.0
  S  S5  1  0.491  0.448  0.259  1.0
  S  S6  1  0.009  0.552  0.759  1.0
  S  S7  1  0.509  0.552  0.741  1.0
  Br  Br8  1  0.207  0.918  0.379  1.0
  Br  Br9  1  0.707  0.918  0.121  1.0
  Br  Br10  1  0.793  0.082  0.621  1.0
  Br  Br11  1  0.293  0.082  0.879  1.0
[/CIF]
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