The compound described by Nb6C5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one C(1), two equivalent C(2), and two equivalent C(3) atoms to form a mixture of corner and edge-sharing NbC5 square pyramids. In the second Nb site, Nb(2) is bonded to one C(1), two equivalent C(2), and two equivalent C(3) atoms to form a mixture of corner and edge-sharing NbC5 square pyramids. There are three inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C(2) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third C site, C(3) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. is represented by the CIF file [CIF]
data_Nb6C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.510
_cell_length_c   5.510
_cell_angle_alpha   80.293
_cell_angle_beta   70.332
_cell_angle_gamma   59.936
_symmetry_Int_Tables_number   1
_cell_volume   136.613
_cell_formula_units_Z   1
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  0.735  0.000  0.736  1.0
  Nb  Nb1  1  0.265  0.000  0.264  1.0
  Nb  Nb2  1  0.436  0.647  0.747  1.0
  Nb  Nb3  1  0.917  0.647  0.253  1.0
  Nb  Nb4  1  0.564  0.353  0.253  1.0
  Nb  Nb5  1  0.083  0.353  0.747  1.0
  C  C6  1  0.500  0.000  0.500  1.0
  C  C7  1  0.335  0.330  0.000  1.0
  C  C8  1  0.665  0.670  0.000  1.0
  C  C9  1  0.167  0.666  0.500  1.0
  C  C10  1  0.833  0.334  0.500  1.0
[/CIF]
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The compound described by Nb6C5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one C(1), two equivalent C(2), and two equivalent C(3) atoms to form a mixture of corner and edge-sharing NbC5 square pyramids. In the second Nb site, Nb(2) is bonded to one C(1), two equivalent C(2), and two equivalent C(3) atoms to form a mixture of corner and edge-sharing NbC5 square pyramids. There are three inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C(2) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third C site, C(3) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. is represented by the CIF file [CIF]
data_Nb6C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.510
_cell_length_c   5.510
_cell_angle_alpha   80.293
_cell_angle_beta   70.332
_cell_angle_gamma   59.936
_symmetry_Int_Tables_number   1
_cell_volume   136.613
_cell_formula_units_Z   1
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  0.735  0.000  0.736  1.0
  Nb  Nb1  1  0.265  0.000  0.264  1.0
  Nb  Nb2  1  0.436  0.647  0.747  1.0
  Nb  Nb3  1  0.917  0.647  0.253  1.0
  Nb  Nb4  1  0.564  0.353  0.253  1.0
  Nb  Nb5  1  0.083  0.353  0.747  1.0
  C  C6  1  0.500  0.000  0.500  1.0
  C  C7  1  0.335  0.330  0.000  1.0
  C  C8  1  0.665  0.670  0.000  1.0
  C  C9  1  0.167  0.666  0.500  1.0
  C  C10  1  0.833  0.334  0.500  1.0
[/CIF]
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