The material described by Nb4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form NbC6 octahedra that share corners with three equivalent Nb(2)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Nb(2)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Nb site, Nb(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing NbC6 octahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent C(3) atoms to form WC6 octahedra that share corners with six equivalent Nb(1)C6 octahedra, edges with six equivalent Nb(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form CNb6 octahedra that share corners with three equivalent C(3)Nb3W3 octahedra, corners with three equivalent C(2)Nb6 octahedra, edges with three equivalent C(3)Nb3W3 octahedra, edges with three equivalent C(2)Nb6 octahedra, and edges with six equivalent C(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Nb(1) and three equivalent W(1) atoms to form CNb3W3 octahedra that share corners with three equivalent C(3)Nb3W3 octahedra, corners with three equivalent C(1)Nb6 octahedra, edges with three equivalent C(1)Nb6 octahedra, and edges with nine equivalent C(3)Nb3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Nb4WC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.072
_cell_length_b   13.072
_cell_length_c   13.072
_cell_angle_alpha   13.891
_cell_angle_beta   13.891
_cell_angle_gamma   13.891
_symmetry_Int_Tables_number   1
_cell_volume   112.041
_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  0.101  0.101  0.101  1.0
  Nb  Nb1  1  0.700  0.700  0.700  1.0
  Nb  Nb2  1  0.300  0.300  0.300  1.0
  Nb  Nb3  1  0.899  0.899  0.899  1.0
  W  W4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.599  0.599  0.599  1.0
  C  C6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.401  0.401  0.401  1.0
  C  C8  1  0.198  0.198  0.198  1.0
  C  C9  1  0.802  0.802  0.802  1.0
[/CIF]
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The material described by Nb4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form NbC6 octahedra that share corners with three equivalent Nb(2)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Nb(2)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Nb site, Nb(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing NbC6 octahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent C(3) atoms to form WC6 octahedra that share corners with six equivalent Nb(1)C6 octahedra, edges with six equivalent Nb(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form CNb6 octahedra that share corners with three equivalent C(3)Nb3W3 octahedra, corners with three equivalent C(2)Nb6 octahedra, edges with three equivalent C(3)Nb3W3 octahedra, edges with three equivalent C(2)Nb6 octahedra, and edges with six equivalent C(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Nb(2) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Nb(1) and three equivalent W(1) atoms to form CNb3W3 octahedra that share corners with three equivalent C(3)Nb3W3 octahedra, corners with three equivalent C(1)Nb6 octahedra, edges with three equivalent C(1)Nb6 octahedra, and edges with nine equivalent C(3)Nb3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Nb4WC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.072
_cell_length_b   13.072
_cell_length_c   13.072
_cell_angle_alpha   13.891
_cell_angle_beta   13.891
_cell_angle_gamma   13.891
_symmetry_Int_Tables_number   1
_cell_volume   112.041
_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  0.101  0.101  0.101  1.0
  Nb  Nb1  1  0.700  0.700  0.700  1.0
  Nb  Nb2  1  0.300  0.300  0.300  1.0
  Nb  Nb3  1  0.899  0.899  0.899  1.0
  W  W4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.599  0.599  0.599  1.0
  C  C6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.401  0.401  0.401  1.0
  C  C8  1  0.198  0.198  0.198  1.0
  C  C9  1  0.802  0.802  0.802  1.0
[/CIF]
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