The material described by Nd2BiN crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Bi(1) and four equivalent N(1) atoms to form a mixture of distorted face and edge-sharing NdBi4N4 trigonal pyramids. In the second Nd site, Nd(2) is bonded in a distorted single-bond geometry to five equivalent Bi(1) and one N(1) atom. Bi(1) is bonded to four equivalent Nd(1) and five equivalent Nd(2) atoms to form distorted BiNd9 square pyramids that share corners with four equivalent Bi(1)Nd9 square pyramids, corners with five equivalent N(1)Nd5 trigonal bipyramids, edges with eight equivalent Bi(1)Nd9 square pyramids, faces with four equivalent Bi(1)Nd9 square pyramids, and faces with five equivalent N(1)Nd5 trigonal bipyramids. N(1) is bonded to one Nd(2) and four equivalent Nd(1) atoms to form distorted NNd5 trigonal bipyramids that share corners with five equivalent Bi(1)Nd9 square pyramids, corners with four equivalent N(1)Nd5 trigonal bipyramids, edges with four equivalent N(1)Nd5 trigonal bipyramids, and faces with five equivalent Bi(1)Nd9 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2BiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.725
_cell_length_b   4.725
_cell_length_c   9.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.172
_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  0.750  0.250  0.000  1.0
  Nd  Nd1  1  0.250  0.750  0.000  1.0
  Nd  Nd2  1  0.750  0.750  0.676  1.0
  Nd  Nd3  1  0.250  0.250  0.324  1.0
  Bi  Bi4  1  0.750  0.750  0.306  1.0
  Bi  Bi5  1  0.250  0.250  0.694  1.0
  N  N6  1  0.750  0.750  0.918  1.0
  N  N7  1  0.250  0.250  0.082  1.0
[/CIF]
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The material described by Nd2BiN crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Bi(1) and four equivalent N(1) atoms to form a mixture of distorted face and edge-sharing NdBi4N4 trigonal pyramids. In the second Nd site, Nd(2) is bonded in a distorted single-bond geometry to five equivalent Bi(1) and one N(1) atom. Bi(1) is bonded to four equivalent Nd(1) and five equivalent Nd(2) atoms to form distorted BiNd9 square pyramids that share corners with four equivalent Bi(1)Nd9 square pyramids, corners with five equivalent N(1)Nd5 trigonal bipyramids, edges with eight equivalent Bi(1)Nd9 square pyramids, faces with four equivalent Bi(1)Nd9 square pyramids, and faces with five equivalent N(1)Nd5 trigonal bipyramids. N(1) is bonded to one Nd(2) and four equivalent Nd(1) atoms to form distorted NNd5 trigonal bipyramids that share corners with five equivalent Bi(1)Nd9 square pyramids, corners with four equivalent N(1)Nd5 trigonal bipyramids, edges with four equivalent N(1)Nd5 trigonal bipyramids, and faces with five equivalent Bi(1)Nd9 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2BiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.725
_cell_length_b   4.725
_cell_length_c   9.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.172
_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  0.750  0.250  0.000  1.0
  Nd  Nd1  1  0.250  0.750  0.000  1.0
  Nd  Nd2  1  0.750  0.750  0.676  1.0
  Nd  Nd3  1  0.250  0.250  0.324  1.0
  Bi  Bi4  1  0.750  0.750  0.306  1.0
  Bi  Bi5  1  0.250  0.250  0.694  1.0
  N  N6  1  0.750  0.750  0.918  1.0
  N  N7  1  0.250  0.250  0.082  1.0
[/CIF]
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