The material structure described by Ti4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, 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 Ti(2)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. W(1) is bonded to six equivalent C(3) atoms to form WC6 octahedra that share corners with six equivalent Ti(1)C6 octahedra, edges with six equivalent Ti(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form CTi6 octahedra that share corners with three equivalent C(3)Ti3W3 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with three equivalent C(3)Ti3W3 octahedra, edges with three equivalent C(2)Ti6 octahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) 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)Ti3W3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with nine equivalent C(3)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Ti4WC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.706
_cell_length_b   12.706
_cell_length_c   12.706
_cell_angle_alpha   13.860
_cell_angle_beta   13.860
_cell_angle_gamma   13.860
_symmetry_Int_Tables_number   1
_cell_volume   102.447
_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
  Ti  Ti0  1  0.099  0.099  0.099  1.0
  Ti  Ti1  1  0.700  0.700  0.700  1.0
  Ti  Ti2  1  0.300  0.300  0.300  1.0
  Ti  Ti3  1  0.901  0.901  0.901  1.0
  W  W4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.600  0.600  0.600  1.0
  C  C6  1  0.400  0.400  0.400  1.0
  C  C7  1  0.000  0.000  0.000  1.0
  C  C8  1  0.200  0.200  0.200  1.0
  C  C9  1  0.800  0.800  0.800  1.0
[/CIF]
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The material structure described by Ti4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ti sites. In the first Ti site, 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 Ti(2)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ti(2)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. W(1) is bonded to six equivalent C(3) atoms to form WC6 octahedra that share corners with six equivalent Ti(1)C6 octahedra, edges with six equivalent Ti(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form CTi6 octahedra that share corners with three equivalent C(3)Ti3W3 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with three equivalent C(3)Ti3W3 octahedra, edges with three equivalent C(2)Ti6 octahedra, and edges with six equivalent C(1)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) 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)Ti3W3 octahedra, corners with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(1)Ti6 octahedra, and edges with nine equivalent C(3)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Ti4WC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.706
_cell_length_b   12.706
_cell_length_c   12.706
_cell_angle_alpha   13.860
_cell_angle_beta   13.860
_cell_angle_gamma   13.860
_symmetry_Int_Tables_number   1
_cell_volume   102.447
_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
  Ti  Ti0  1  0.099  0.099  0.099  1.0
  Ti  Ti1  1  0.700  0.700  0.700  1.0
  Ti  Ti2  1  0.300  0.300  0.300  1.0
  Ti  Ti3  1  0.901  0.901  0.901  1.0
  W  W4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.600  0.600  0.600  1.0
  C  C6  1  0.400  0.400  0.400  1.0
  C  C7  1  0.000  0.000  0.000  1.0
  C  C8  1  0.200  0.200  0.200  1.0
  C  C9  1  0.800  0.800  0.800  1.0
[/CIF]
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