The crystal structure described by Ti2Ta2Co2C crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent Co(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. In the third Ta site, Ta(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Ta(1), one Ta(3), two equivalent Ta(2), and three equivalent Co(1) atoms. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Ta(1), one Ta(3), two equivalent Ta(2), and three equivalent Co(2) atoms. C(1) is bonded to two equivalent Ti(2), one Ta(1), one Ta(3), and two equivalent Ta(2) atoms to form corner-sharing CTa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. is represented by the CIF card [CIF]
data_Ta2Ti2Co2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.153
_cell_length_b   8.153
_cell_length_c   8.153
_cell_angle_alpha   119.848
_cell_angle_beta   119.848
_cell_angle_gamma   90.264
_symmetry_Int_Tables_number   1
_cell_volume   384.055
_cell_formula_units_Z   4
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  0.312  0.312  0.000  1.0
  Ta  Ta1  1  0.688  0.688  0.000  1.0
  Ta  Ta2  1  0.561  0.061  0.123  1.0
  Ta  Ta3  1  0.939  0.439  0.877  1.0
  Ta  Ta4  1  0.939  0.061  0.500  1.0
  Ta  Ta5  1  0.561  0.439  0.500  1.0
  Ta  Ta6  1  0.938  0.438  0.500  1.0
  Ta  Ta7  1  0.562  0.062  0.500  1.0
  Ti  Ti8  1  0.124  0.375  0.251  1.0
  Ti  Ti9  1  0.127  0.876  0.251  1.0
  Ti  Ti10  1  0.625  0.876  0.749  1.0
  Ti  Ti11  1  0.124  0.873  0.749  1.0
  Ti  Ti12  1  0.686  0.686  0.372  1.0
  Ti  Ti13  1  0.314  0.314  0.628  1.0
  Ti  Ti14  1  0.314  0.686  0.000  1.0
  Ti  Ti15  1  0.686  0.314  0.000  1.0
  Co  Co16  1  0.915  0.750  0.835  1.0
  Co  Co17  1  0.919  0.085  0.835  1.0
  Co  Co18  1  0.250  0.085  0.165  1.0
  Co  Co19  1  0.915  0.081  0.165  1.0
  Co  Co20  1  0.334  0.002  0.668  1.0
  Co  Co21  1  0.334  0.666  0.668  1.0
  Co  Co22  1  0.998  0.666  0.332  1.0
  Co  Co23  1  0.334  0.666  0.332  1.0
  C  C24  1  0.622  0.871  0.249  1.0
  C  C25  1  0.626  0.378  0.249  1.0
  C  C26  1  0.129  0.378  0.751  1.0
  C  C27  1  0.622  0.374  0.751  1.0
[/CIF]
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The crystal structure described by Ti2Ta2Co2C crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent Co(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. In the third Ta site, Ta(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Ta(1), one Ta(3), two equivalent Ta(2), and three equivalent Co(1) atoms. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Ta(1), one Ta(3), two equivalent Ta(2), and three equivalent Co(2) atoms. C(1) is bonded to two equivalent Ti(2), one Ta(1), one Ta(3), and two equivalent Ta(2) atoms to form corner-sharing CTa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. is represented by the CIF card [CIF]
data_Ta2Ti2Co2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.153
_cell_length_b   8.153
_cell_length_c   8.153
_cell_angle_alpha   119.848
_cell_angle_beta   119.848
_cell_angle_gamma   90.264
_symmetry_Int_Tables_number   1
_cell_volume   384.055
_cell_formula_units_Z   4
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  0.312  0.312  0.000  1.0
  Ta  Ta1  1  0.688  0.688  0.000  1.0
  Ta  Ta2  1  0.561  0.061  0.123  1.0
  Ta  Ta3  1  0.939  0.439  0.877  1.0
  Ta  Ta4  1  0.939  0.061  0.500  1.0
  Ta  Ta5  1  0.561  0.439  0.500  1.0
  Ta  Ta6  1  0.938  0.438  0.500  1.0
  Ta  Ta7  1  0.562  0.062  0.500  1.0
  Ti  Ti8  1  0.124  0.375  0.251  1.0
  Ti  Ti9  1  0.127  0.876  0.251  1.0
  Ti  Ti10  1  0.625  0.876  0.749  1.0
  Ti  Ti11  1  0.124  0.873  0.749  1.0
  Ti  Ti12  1  0.686  0.686  0.372  1.0
  Ti  Ti13  1  0.314  0.314  0.628  1.0
  Ti  Ti14  1  0.314  0.686  0.000  1.0
  Ti  Ti15  1  0.686  0.314  0.000  1.0
  Co  Co16  1  0.915  0.750  0.835  1.0
  Co  Co17  1  0.919  0.085  0.835  1.0
  Co  Co18  1  0.250  0.085  0.165  1.0
  Co  Co19  1  0.915  0.081  0.165  1.0
  Co  Co20  1  0.334  0.002  0.668  1.0
  Co  Co21  1  0.334  0.666  0.668  1.0
  Co  Co22  1  0.998  0.666  0.332  1.0
  Co  Co23  1  0.334  0.666  0.332  1.0
  C  C24  1  0.622  0.871  0.249  1.0
  C  C25  1  0.626  0.378  0.249  1.0
  C  C26  1  0.129  0.378  0.751  1.0
  C  C27  1  0.622  0.374  0.751  1.0
[/CIF]
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