The compound described by MoC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Mo(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of edge, face, and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Mo(1) atoms to form a mixture of edge and corner-sharing CMo6 octahedra. In the second C site, C(2) is bonded to six equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing CMo6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.993
_cell_length_b   2.993
_cell_length_c   10.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   84.794
_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
  Mo  Mo0  1  0.333  0.667  0.379  1.0
  Mo  Mo1  1  0.667  0.333  0.621  1.0
  Mo  Mo2  1  0.667  0.333  0.879  1.0
  Mo  Mo3  1  0.333  0.667  0.121  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  C  C5  1  0.000  0.000  0.000  1.0
  C  C6  1  0.333  0.667  0.750  1.0
  C  C7  1  0.667  0.333  0.250  1.0
[/CIF]
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The compound described by MoC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Mo(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of edge, face, and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Mo(1) atoms to form a mixture of edge and corner-sharing CMo6 octahedra. In the second C site, C(2) is bonded to six equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing CMo6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.993
_cell_length_b   2.993
_cell_length_c   10.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   84.794
_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
  Mo  Mo0  1  0.333  0.667  0.379  1.0
  Mo  Mo1  1  0.667  0.333  0.621  1.0
  Mo  Mo2  1  0.667  0.333  0.879  1.0
  Mo  Mo3  1  0.333  0.667  0.121  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  C  C5  1  0.000  0.000  0.000  1.0
  C  C6  1  0.333  0.667  0.750  1.0
  C  C7  1  0.667  0.333  0.250  1.0
[/CIF]
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