The material structure described by NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent C(2) atoms to form NbC6 octahedra that share corners with six equivalent Mo(1)C6 octahedra, edges with six equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 2°. 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 MoC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent Mo(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent Mo(2)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form a mixture of corner and edge-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form CMo6 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(2)Nb3Mo3 octahedra, and edges with nine equivalent C(1)Mo6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second C site, C(2) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(1)Mo6 octahedra, and edges with nine equivalent C(2)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_NbMo3C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.474
_cell_length_b   10.474
_cell_length_c   10.474
_cell_angle_alpha   17.071
_cell_angle_beta   17.071
_cell_angle_gamma   17.071
_symmetry_Int_Tables_number   1
_cell_volume   86.392
_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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.250  0.250  0.250  1.0
  Mo  Mo2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.750  0.750  0.750  1.0
  C  C4  1  0.875  0.875  0.875  1.0
  C  C5  1  0.125  0.125  0.125  1.0
  C  C6  1  0.376  0.376  0.376  1.0
  C  C7  1  0.624  0.624  0.624  1.0
[/CIF]
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The material structure described by NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent C(2) atoms to form NbC6 octahedra that share corners with six equivalent Mo(1)C6 octahedra, edges with six equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 2°. 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 MoC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent Mo(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent Mo(2)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form a mixture of corner and edge-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form CMo6 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(2)Nb3Mo3 octahedra, and edges with nine equivalent C(1)Mo6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second C site, C(2) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(1)Mo6 octahedra, and edges with nine equivalent C(2)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_NbMo3C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.474
_cell_length_b   10.474
_cell_length_c   10.474
_cell_angle_alpha   17.071
_cell_angle_beta   17.071
_cell_angle_gamma   17.071
_symmetry_Int_Tables_number   1
_cell_volume   86.392
_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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.250  0.250  0.250  1.0
  Mo  Mo2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.750  0.750  0.750  1.0
  C  C4  1  0.875  0.875  0.875  1.0
  C  C5  1  0.125  0.125  0.125  1.0
  C  C6  1  0.376  0.376  0.376  1.0
  C  C7  1  0.624  0.624  0.624  1.0
[/CIF]
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