The compound described by Nb2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. Al(1) is bonded to six equivalent Nb(1) atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent C(1)Nb6 octahedra, edges with six equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 16°. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent Al(1)Nb6 cuboctahedra, edges with six equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(1)Nb6 octahedra. is represented by the CIF file [CIF]
data_Nb2AlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.123
_cell_length_b   3.123
_cell_length_c   13.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   117.695
_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
  Nb  Nb0  1  0.333  0.667  0.090  1.0
  Nb  Nb1  1  0.667  0.333  0.590  1.0
  Nb  Nb2  1  0.667  0.333  0.910  1.0
  Nb  Nb3  1  0.333  0.667  0.410  1.0
  Al  Al4  1  0.333  0.667  0.750  1.0
  Al  Al5  1  0.667  0.333  0.250  1.0
  C  C6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Nb2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. Al(1) is bonded to six equivalent Nb(1) atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent C(1)Nb6 octahedra, edges with six equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 16°. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent Al(1)Nb6 cuboctahedra, edges with six equivalent Al(1)Nb6 cuboctahedra, and edges with six equivalent C(1)Nb6 octahedra. is represented by the CIF file [CIF]
data_Nb2AlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.123
_cell_length_b   3.123
_cell_length_c   13.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   117.695
_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
  Nb  Nb0  1  0.333  0.667  0.090  1.0
  Nb  Nb1  1  0.667  0.333  0.590  1.0
  Nb  Nb2  1  0.667  0.333  0.910  1.0
  Nb  Nb3  1  0.333  0.667  0.410  1.0
  Al  Al4  1  0.333  0.667  0.750  1.0
  Al  Al5  1  0.667  0.333  0.250  1.0
  C  C6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.000  0.000  0.500  1.0
[/CIF]
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