The material described by Nd5Si3C crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Nd site, Nd(2) is bonded in a 2-coordinate geometry to three equivalent Si(1) and two equivalent C(1) atoms. Si(1) is bonded in a 7-coordinate geometry to three equivalent Nd(2) and four equivalent Nd(1) atoms. C(1) is bonded to six equivalent Nd(2) atoms to form face-sharing CNd6 octahedra. is represented by the CIF file [CIF]
data_Nd5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.778
_cell_length_b   8.778
_cell_length_c   6.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   448.851
_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  0.667  0.333  0.000  1.0
  Nd  Nd1  1  0.333  0.667  0.000  1.0
  Nd  Nd2  1  0.333  0.667  0.500  1.0
  Nd  Nd3  1  0.667  0.333  0.500  1.0
  Nd  Nd4  1  0.776  0.776  0.750  1.0
  Nd  Nd5  1  0.224  0.000  0.750  1.0
  Nd  Nd6  1  0.000  0.224  0.750  1.0
  Nd  Nd7  1  0.224  0.224  0.250  1.0
  Nd  Nd8  1  0.776  0.000  0.250  1.0
  Nd  Nd9  1  0.000  0.776  0.250  1.0
  Si  Si10  1  0.409  0.409  0.750  1.0
  Si  Si11  1  0.591  0.000  0.750  1.0
  Si  Si12  1  0.000  0.591  0.750  1.0
  Si  Si13  1  0.591  0.591  0.250  1.0
  Si  Si14  1  0.409  0.000  0.250  1.0
  Si  Si15  1  0.000  0.409  0.250  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  C  C17  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Nd5Si3C crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Nd site, Nd(2) is bonded in a 2-coordinate geometry to three equivalent Si(1) and two equivalent C(1) atoms. Si(1) is bonded in a 7-coordinate geometry to three equivalent Nd(2) and four equivalent Nd(1) atoms. C(1) is bonded to six equivalent Nd(2) atoms to form face-sharing CNd6 octahedra. is represented by the CIF file [CIF]
data_Nd5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.778
_cell_length_b   8.778
_cell_length_c   6.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   448.851
_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  0.667  0.333  0.000  1.0
  Nd  Nd1  1  0.333  0.667  0.000  1.0
  Nd  Nd2  1  0.333  0.667  0.500  1.0
  Nd  Nd3  1  0.667  0.333  0.500  1.0
  Nd  Nd4  1  0.776  0.776  0.750  1.0
  Nd  Nd5  1  0.224  0.000  0.750  1.0
  Nd  Nd6  1  0.000  0.224  0.750  1.0
  Nd  Nd7  1  0.224  0.224  0.250  1.0
  Nd  Nd8  1  0.776  0.000  0.250  1.0
  Nd  Nd9  1  0.000  0.776  0.250  1.0
  Si  Si10  1  0.409  0.409  0.750  1.0
  Si  Si11  1  0.591  0.000  0.750  1.0
  Si  Si12  1  0.000  0.591  0.750  1.0
  Si  Si13  1  0.591  0.591  0.250  1.0
  Si  Si14  1  0.409  0.000  0.250  1.0
  Si  Si15  1  0.000  0.409  0.250  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  C  C17  1  0.000  0.000  0.500  1.0
[/CIF]
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