The structure described by Nd2NCl3 is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbcn space group. Nd(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. N(1) is bonded to four equivalent Nd(1) atoms to form edge-sharing NNd4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to three equivalent Nd(1) atoms. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to four equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_Nd2NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.270
_cell_length_b   6.876
_cell_length_c   13.475
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   580.905
_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  0.006  0.324  0.408  1.0
  Nd  Nd1  1  0.506  0.176  0.092  1.0
  Nd  Nd2  1  0.494  0.324  0.592  1.0
  Nd  Nd3  1  0.994  0.176  0.908  1.0
  Nd  Nd4  1  0.994  0.676  0.592  1.0
  Nd  Nd5  1  0.494  0.824  0.908  1.0
  Nd  Nd6  1  0.506  0.676  0.408  1.0
  Nd  Nd7  1  0.006  0.824  0.092  1.0
  N  N8  1  0.750  0.492  0.500  1.0
  N  N9  1  0.250  0.008  0.000  1.0
  N  N10  1  0.250  0.508  0.500  1.0
  N  N11  1  0.750  0.992  0.000  1.0
  Cl  Cl12  1  0.104  0.361  0.718  1.0
  Cl  Cl13  1  0.604  0.139  0.782  1.0
  Cl  Cl14  1  0.396  0.361  0.282  1.0
  Cl  Cl15  1  0.896  0.139  0.218  1.0
  Cl  Cl16  1  0.750  0.502  0.000  1.0
  Cl  Cl17  1  0.250  0.998  0.500  1.0
  Cl  Cl18  1  0.250  0.498  0.000  1.0
  Cl  Cl19  1  0.750  0.002  0.500  1.0
  Cl  Cl20  1  0.104  0.861  0.782  1.0
  Cl  Cl21  1  0.604  0.639  0.718  1.0
  Cl  Cl22  1  0.396  0.861  0.218  1.0
  Cl  Cl23  1  0.896  0.639  0.282  1.0
[/CIF]
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The structure described by Nd2NCl3 is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbcn space group. Nd(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. N(1) is bonded to four equivalent Nd(1) atoms to form edge-sharing NNd4 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to three equivalent Nd(1) atoms. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to four equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_Nd2NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.270
_cell_length_b   6.876
_cell_length_c   13.475
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   580.905
_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  0.006  0.324  0.408  1.0
  Nd  Nd1  1  0.506  0.176  0.092  1.0
  Nd  Nd2  1  0.494  0.324  0.592  1.0
  Nd  Nd3  1  0.994  0.176  0.908  1.0
  Nd  Nd4  1  0.994  0.676  0.592  1.0
  Nd  Nd5  1  0.494  0.824  0.908  1.0
  Nd  Nd6  1  0.506  0.676  0.408  1.0
  Nd  Nd7  1  0.006  0.824  0.092  1.0
  N  N8  1  0.750  0.492  0.500  1.0
  N  N9  1  0.250  0.008  0.000  1.0
  N  N10  1  0.250  0.508  0.500  1.0
  N  N11  1  0.750  0.992  0.000  1.0
  Cl  Cl12  1  0.104  0.361  0.718  1.0
  Cl  Cl13  1  0.604  0.139  0.782  1.0
  Cl  Cl14  1  0.396  0.361  0.282  1.0
  Cl  Cl15  1  0.896  0.139  0.218  1.0
  Cl  Cl16  1  0.750  0.502  0.000  1.0
  Cl  Cl17  1  0.250  0.998  0.500  1.0
  Cl  Cl18  1  0.250  0.498  0.000  1.0
  Cl  Cl19  1  0.750  0.002  0.500  1.0
  Cl  Cl20  1  0.104  0.861  0.782  1.0
  Cl  Cl21  1  0.604  0.639  0.718  1.0
  Cl  Cl22  1  0.396  0.861  0.218  1.0
  Cl  Cl23  1  0.896  0.639  0.282  1.0
[/CIF]
.