The material structure described by Nd3N2SeBr crystallizes in the orthorhombic Pnma space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one N(2), three equivalent Se(1), and two equivalent Br(1) atoms to form distorted edge-sharing NdSe3Br2N octahedra. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to one N(2), three equivalent N(1), and two equivalent Br(1) atoms. In the third Nd site, Nd(3) is bonded in a 3-coordinate geometry to one N(1), two equivalent N(2), one Se(1), and three equivalent Br(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nd(3) and three equivalent Nd(2) atoms to form a mixture of distorted corner and edge-sharing NNd4 tetrahedra. In the second N site, N(2) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form a mixture of corner and edge-sharing NNd4 trigonal pyramids. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3) and three equivalent Nd(1) atoms. Br(1) is bonded in a 7-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and three equivalent Nd(3) atoms. is represented by the CIF card [CIF]
data_Nd3SeBrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.135
_cell_length_b   12.853
_cell_length_c   13.313
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   707.635
_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  0.250  0.886  0.411  1.0
  Nd  Nd1  1  0.750  0.387  0.480  1.0
  Nd  Nd2  1  0.250  0.613  0.520  1.0
  Nd  Nd3  1  0.750  0.845  0.802  1.0
  Nd  Nd4  1  0.750  0.386  0.089  1.0
  Nd  Nd5  1  0.250  0.155  0.198  1.0
  Nd  Nd6  1  0.250  0.345  0.698  1.0
  Nd  Nd7  1  0.750  0.113  0.980  1.0
  Nd  Nd8  1  0.750  0.114  0.589  1.0
  Nd  Nd9  1  0.250  0.614  0.911  1.0
  Nd  Nd10  1  0.750  0.655  0.302  1.0
  Nd  Nd11  1  0.250  0.887  0.020  1.0
  Se  Se12  1  0.750  0.641  0.065  1.0
  Se  Se13  1  0.250  0.141  0.435  1.0
  Se  Se14  1  0.750  0.859  0.565  1.0
  Se  Se15  1  0.250  0.359  0.935  1.0
  Br  Br16  1  0.250  0.435  0.257  1.0
  Br  Br17  1  0.750  0.935  0.243  1.0
  Br  Br18  1  0.750  0.565  0.743  1.0
  Br  Br19  1  0.250  0.065  0.757  1.0
  N  N20  1  0.750  0.934  0.946  1.0
  N  N21  1  0.250  0.434  0.554  1.0
  N  N22  1  0.750  0.225  0.142  1.0
  N  N23  1  0.250  0.775  0.858  1.0
  N  N24  1  0.250  0.066  0.054  1.0
  N  N25  1  0.750  0.275  0.642  1.0
  N  N26  1  0.250  0.725  0.358  1.0
  N  N27  1  0.750  0.566  0.446  1.0
[/CIF]
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The material structure described by Nd3N2SeBr crystallizes in the orthorhombic Pnma space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one N(2), three equivalent Se(1), and two equivalent Br(1) atoms to form distorted edge-sharing NdSe3Br2N octahedra. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to one N(2), three equivalent N(1), and two equivalent Br(1) atoms. In the third Nd site, Nd(3) is bonded in a 3-coordinate geometry to one N(1), two equivalent N(2), one Se(1), and three equivalent Br(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nd(3) and three equivalent Nd(2) atoms to form a mixture of distorted corner and edge-sharing NNd4 tetrahedra. In the second N site, N(2) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form a mixture of corner and edge-sharing NNd4 trigonal pyramids. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3) and three equivalent Nd(1) atoms. Br(1) is bonded in a 7-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and three equivalent Nd(3) atoms. is represented by the CIF card [CIF]
data_Nd3SeBrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.135
_cell_length_b   12.853
_cell_length_c   13.313
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   707.635
_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  0.250  0.886  0.411  1.0
  Nd  Nd1  1  0.750  0.387  0.480  1.0
  Nd  Nd2  1  0.250  0.613  0.520  1.0
  Nd  Nd3  1  0.750  0.845  0.802  1.0
  Nd  Nd4  1  0.750  0.386  0.089  1.0
  Nd  Nd5  1  0.250  0.155  0.198  1.0
  Nd  Nd6  1  0.250  0.345  0.698  1.0
  Nd  Nd7  1  0.750  0.113  0.980  1.0
  Nd  Nd8  1  0.750  0.114  0.589  1.0
  Nd  Nd9  1  0.250  0.614  0.911  1.0
  Nd  Nd10  1  0.750  0.655  0.302  1.0
  Nd  Nd11  1  0.250  0.887  0.020  1.0
  Se  Se12  1  0.750  0.641  0.065  1.0
  Se  Se13  1  0.250  0.141  0.435  1.0
  Se  Se14  1  0.750  0.859  0.565  1.0
  Se  Se15  1  0.250  0.359  0.935  1.0
  Br  Br16  1  0.250  0.435  0.257  1.0
  Br  Br17  1  0.750  0.935  0.243  1.0
  Br  Br18  1  0.750  0.565  0.743  1.0
  Br  Br19  1  0.250  0.065  0.757  1.0
  N  N20  1  0.750  0.934  0.946  1.0
  N  N21  1  0.250  0.434  0.554  1.0
  N  N22  1  0.750  0.225  0.142  1.0
  N  N23  1  0.250  0.775  0.858  1.0
  N  N24  1  0.250  0.066  0.054  1.0
  N  N25  1  0.750  0.275  0.642  1.0
  N  N26  1  0.250  0.725  0.358  1.0
  N  N27  1  0.750  0.566  0.446  1.0
[/CIF]
.