The compound described by Nd4(SBr2)3 crystallizes in the monoclinic C2/c 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), two equivalent S(2), one Br(2), and three equivalent Br(1) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent Br(2), and three equivalent Br(3) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. In the second S site, S(2) is bonded to four equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to three equivalent Nd(1) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the third Br site, Br(3) is bonded in a distorted T-shaped geometry to three equivalent Nd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4(SBr2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.213
_cell_length_b   15.213
_cell_length_c   7.194
_cell_angle_alpha   85.398
_cell_angle_beta   85.398
_cell_angle_gamma   26.183
_symmetry_Int_Tables_number   1
_cell_volume   732.135
_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
  Nd  Nd0  1  0.252  0.634  0.984  1.0
  Nd  Nd1  1  0.478  0.865  0.906  1.0
  Nd  Nd2  1  0.522  0.135  0.094  1.0
  Nd  Nd3  1  0.748  0.366  0.016  1.0
  Nd  Nd4  1  0.135  0.522  0.594  1.0
  Nd  Nd5  1  0.634  0.252  0.484  1.0
  Nd  Nd6  1  0.865  0.478  0.406  1.0
  Nd  Nd7  1  0.366  0.748  0.516  1.0
  S  S8  1  0.436  0.331  0.791  1.0
  S  S9  1  0.552  0.448  0.750  1.0
  S  S10  1  0.669  0.564  0.709  1.0
  S  S11  1  0.564  0.669  0.209  1.0
  S  S12  1  0.331  0.436  0.291  1.0
  S  S13  1  0.448  0.552  0.250  1.0
  Br  Br14  1  0.841  0.056  0.109  1.0
  Br  Br15  1  0.159  0.944  0.891  1.0
  Br  Br16  1  0.751  0.938  0.446  1.0
  Br  Br17  1  0.818  0.652  0.685  1.0
  Br  Br18  1  0.062  0.249  0.054  1.0
  Br  Br19  1  0.249  0.062  0.554  1.0
  Br  Br20  1  0.944  0.159  0.391  1.0
  Br  Br21  1  0.056  0.841  0.609  1.0
  Br  Br22  1  0.938  0.751  0.946  1.0
  Br  Br23  1  0.348  0.182  0.815  1.0
  Br  Br24  1  0.652  0.818  0.185  1.0
  Br  Br25  1  0.182  0.348  0.315  1.0
[/CIF]
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The compound described by Nd4(SBr2)3 crystallizes in the monoclinic C2/c 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), two equivalent S(2), one Br(2), and three equivalent Br(1) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent Br(2), and three equivalent Br(3) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. In the second S site, S(2) is bonded to four equivalent Nd(1) atoms to form a mixture of edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to three equivalent Nd(1) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the third Br site, Br(3) is bonded in a distorted T-shaped geometry to three equivalent Nd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4(SBr2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.213
_cell_length_b   15.213
_cell_length_c   7.194
_cell_angle_alpha   85.398
_cell_angle_beta   85.398
_cell_angle_gamma   26.183
_symmetry_Int_Tables_number   1
_cell_volume   732.135
_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
  Nd  Nd0  1  0.252  0.634  0.984  1.0
  Nd  Nd1  1  0.478  0.865  0.906  1.0
  Nd  Nd2  1  0.522  0.135  0.094  1.0
  Nd  Nd3  1  0.748  0.366  0.016  1.0
  Nd  Nd4  1  0.135  0.522  0.594  1.0
  Nd  Nd5  1  0.634  0.252  0.484  1.0
  Nd  Nd6  1  0.865  0.478  0.406  1.0
  Nd  Nd7  1  0.366  0.748  0.516  1.0
  S  S8  1  0.436  0.331  0.791  1.0
  S  S9  1  0.552  0.448  0.750  1.0
  S  S10  1  0.669  0.564  0.709  1.0
  S  S11  1  0.564  0.669  0.209  1.0
  S  S12  1  0.331  0.436  0.291  1.0
  S  S13  1  0.448  0.552  0.250  1.0
  Br  Br14  1  0.841  0.056  0.109  1.0
  Br  Br15  1  0.159  0.944  0.891  1.0
  Br  Br16  1  0.751  0.938  0.446  1.0
  Br  Br17  1  0.818  0.652  0.685  1.0
  Br  Br18  1  0.062  0.249  0.054  1.0
  Br  Br19  1  0.249  0.062  0.554  1.0
  Br  Br20  1  0.944  0.159  0.391  1.0
  Br  Br21  1  0.056  0.841  0.609  1.0
  Br  Br22  1  0.938  0.751  0.946  1.0
  Br  Br23  1  0.348  0.182  0.815  1.0
  Br  Br24  1  0.652  0.818  0.185  1.0
  Br  Br25  1  0.182  0.348  0.315  1.0
[/CIF]
.