The material described by NdN2 crystallizes in the monoclinic Cm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one N(1), one N(2), one N(4), one N(5), two equivalent N(3), and two equivalent N(6) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one N(1), one N(4), one N(6), two equivalent N(2), and two equivalent N(5) atoms. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form distorted NNd4 trigonal pyramids that share corners with three equivalent N(6)Nd3N tetrahedra and corners with two equivalent N(1)Nd4 trigonal pyramids. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), and one N(5) atom. In the third N site, N(3) is bonded in a distorted square co-planar geometry to one Nd(3), two equivalent Nd(1), and one N(6) atom. In the fourth N site, N(4) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), and one Nd(3) atom. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), and one N(2) atom. In the sixth N site, N(6) is bonded to one Nd(2), two equivalent Nd(1), and one N(3) atom to form distorted NNd3N tetrahedra that share corners with two equivalent N(6)Nd3N tetrahedra and corners with three equivalent N(1)Nd4 trigonal pyramids. is represented by the CIF card [CIF]
data_NdN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   6.629
_cell_length_c   6.218
_cell_angle_alpha   65.400
_cell_angle_beta   65.400
_cell_angle_gamma   43.221
_symmetry_Int_Tables_number   1
_cell_volume   167.310
_cell_formula_units_Z   3
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  0.362  0.362  0.931  1.0
  Nd  Nd1  1  0.178  0.178  0.528  1.0
  Nd  Nd2  1  0.584  0.584  0.175  1.0
  N  N3  1  0.154  0.154  0.187  1.0
  N  N4  1  0.615  0.615  0.745  1.0
  N  N5  1  0.820  0.820  0.868  1.0
  N  N6  1  0.381  0.381  0.272  1.0
  N  N7  1  0.604  0.604  0.555  1.0
  N  N8  1  0.928  0.928  0.783  1.0
[/CIF]
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The material described by NdN2 crystallizes in the monoclinic Cm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one N(1), one N(2), one N(4), one N(5), two equivalent N(3), and two equivalent N(6) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one N(1), one N(4), one N(6), two equivalent N(2), and two equivalent N(5) atoms. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form distorted NNd4 trigonal pyramids that share corners with three equivalent N(6)Nd3N tetrahedra and corners with two equivalent N(1)Nd4 trigonal pyramids. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), and one N(5) atom. In the third N site, N(3) is bonded in a distorted square co-planar geometry to one Nd(3), two equivalent Nd(1), and one N(6) atom. In the fourth N site, N(4) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), and one Nd(3) atom. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), and one N(2) atom. In the sixth N site, N(6) is bonded to one Nd(2), two equivalent Nd(1), and one N(3) atom to form distorted NNd3N tetrahedra that share corners with two equivalent N(6)Nd3N tetrahedra and corners with three equivalent N(1)Nd4 trigonal pyramids. is represented by the CIF card [CIF]
data_NdN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   6.629
_cell_length_c   6.218
_cell_angle_alpha   65.400
_cell_angle_beta   65.400
_cell_angle_gamma   43.221
_symmetry_Int_Tables_number   1
_cell_volume   167.310
_cell_formula_units_Z   3
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  0.362  0.362  0.931  1.0
  Nd  Nd1  1  0.178  0.178  0.528  1.0
  Nd  Nd2  1  0.584  0.584  0.175  1.0
  N  N3  1  0.154  0.154  0.187  1.0
  N  N4  1  0.615  0.615  0.745  1.0
  N  N5  1  0.820  0.820  0.868  1.0
  N  N6  1  0.381  0.381  0.272  1.0
  N  N7  1  0.604  0.604  0.555  1.0
  N  N8  1  0.928  0.928  0.783  1.0
[/CIF]
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