The compound described by TiTaWC3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. Ti(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ta(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedra are not tilted. Ta(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form TaC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. W(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form WC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent Ta(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent W(1) atoms to form CTi3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, and edges with six equivalent C(1)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to three equivalent Ta(1) and three equivalent W(1) atoms to form CTa3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(2)Ta3W3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form CTa3Ti3 octahedra that share corners with three equivalent C(2)Ta3W3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(3)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_TaTiWC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.112
_cell_length_b   3.112
_cell_length_c   7.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   64.083
_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
  Ta  Ta0  1  0.333  0.667  0.170  1.0
  Ti  Ti1  1  0.000  0.000  0.502  1.0
  W  W2  1  0.667  0.333  0.829  1.0
  C  C3  1  0.333  0.667  0.667  1.0
  C  C4  1  0.000  0.000  0.995  1.0
  C  C5  1  0.667  0.333  0.337  1.0
[/CIF]
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The compound described by TiTaWC3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. Ti(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ta(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedra are not tilted. Ta(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form TaC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. W(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form WC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent Ta(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent W(1) atoms to form CTi3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, and edges with six equivalent C(1)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to three equivalent Ta(1) and three equivalent W(1) atoms to form CTa3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(2)Ta3W3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form CTa3Ti3 octahedra that share corners with three equivalent C(2)Ta3W3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(3)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_TaTiWC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.112
_cell_length_b   3.112
_cell_length_c   7.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   64.083
_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
  Ta  Ta0  1  0.333  0.667  0.170  1.0
  Ti  Ti1  1  0.000  0.000  0.502  1.0
  W  W2  1  0.667  0.333  0.829  1.0
  C  C3  1  0.333  0.667  0.667  1.0
  C  C4  1  0.000  0.000  0.995  1.0
  C  C5  1  0.667  0.333  0.337  1.0
[/CIF]
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