The material described by MoC is Molybdenum Carbide MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing MoC6 octahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form a mixture of distorted corner and edge-sharing MoC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent C sites. In the first C site, C(2) is bonded to six equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form a mixture of face, corner, and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles range from 5-48°. is represented by the CIF file [CIF]
data_MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.074
_cell_length_b   3.074
_cell_length_c   15.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   126.157
_cell_formula_units_Z   6
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  0.424  1.0
  Mo  Mo1  1  0.667  0.333  0.924  1.0
  Mo  Mo2  1  0.667  0.333  0.576  1.0
  Mo  Mo3  1  0.333  0.667  0.076  1.0
  Mo  Mo4  1  0.000  0.000  0.750  1.0
  Mo  Mo5  1  0.000  0.000  0.250  1.0
  C  C6  1  0.333  0.667  0.834  1.0
  C  C7  1  0.667  0.333  0.334  1.0
  C  C8  1  0.667  0.333  0.166  1.0
  C  C9  1  0.333  0.667  0.666  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  C  C11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by MoC is Molybdenum Carbide MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing MoC6 octahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form a mixture of distorted corner and edge-sharing MoC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent C sites. In the first C site, C(2) is bonded to six equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form a mixture of face, corner, and edge-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles range from 5-48°. is represented by the CIF file [CIF]
data_MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.074
_cell_length_b   3.074
_cell_length_c   15.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   126.157
_cell_formula_units_Z   6
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  0.424  1.0
  Mo  Mo1  1  0.667  0.333  0.924  1.0
  Mo  Mo2  1  0.667  0.333  0.576  1.0
  Mo  Mo3  1  0.333  0.667  0.076  1.0
  Mo  Mo4  1  0.000  0.000  0.750  1.0
  Mo  Mo5  1  0.000  0.000  0.250  1.0
  C  C6  1  0.333  0.667  0.834  1.0
  C  C7  1  0.667  0.333  0.334  1.0
  C  C8  1  0.667  0.333  0.166  1.0
  C  C9  1  0.333  0.667  0.666  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  C  C11  1  0.000  0.000  0.000  1.0
[/CIF]
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