The compound described by TiTaCo crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Ta(2,2); four Ta(1,1); two equivalent Co(1); and four equivalent Co(2) atoms. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2); two equivalent Ti(3); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to four equivalent Ti(2); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. In the second Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. In the third Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. In the fifth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Ti(1); one Ti(3); two equivalent Ti(2); three Ta(1,1); three equivalent Ta(2); and two equivalent Co(2) atoms to form distorted CoTa6Ti4Co2 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, edges with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra, faces with two equivalent Co(1)Ta6Ti4Co2 cuboctahedra, and faces with six equivalent Co(2)Ta6Ti2Co4 cuboctahedra. In the second Co site, Co(2) is bonded to two equivalent Ti(1); two Ta(2,2); four Ta(1,1,1); two equivalent Co(1); and two equivalent Co(2) atoms to form distorted CoTa6Ti2Co4 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, corners with four equivalent Co(1)Ta6Ti4Co2 cuboctahedra, edges with two equivalent Co(2)Ta6Ti2Co4 cuboctahedra, faces with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, and faces with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra. is represented by the CIF card [CIF]
data_TaTiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.085
_cell_length_b   5.086
_cell_length_c   7.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.405
_symmetry_Int_Tables_number   1
_cell_volume   179.125
_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  0.322  0.322  0.568  1.0
  Ta  Ta1  1  0.653  0.654  0.456  1.0
  Ta  Ta2  1  0.653  0.654  0.044  1.0
  Ta  Ta3  1  0.322  0.322  0.932  1.0
  Ti  Ti4  1  0.852  0.852  0.750  1.0
  Ti  Ti5  1  0.156  0.661  0.250  1.0
  Ti  Ti6  1  0.661  0.156  0.250  1.0
  Ti  Ti7  1  0.167  0.167  0.250  1.0
  Co  Co8  1  0.006  0.006  0.500  1.0
  Co  Co9  1  0.006  0.006  1.000  1.0
  Co  Co10  1  0.842  0.359  0.750  1.0
  Co  Co11  1  0.358  0.842  0.750  1.0
[/CIF]
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The compound described by TiTaCo crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Ta(2,2); four Ta(1,1); two equivalent Co(1); and four equivalent Co(2) atoms. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2); two equivalent Ti(3); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to four equivalent Ti(2); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. In the second Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. In the third Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. In the fifth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Ti(1); one Ti(3); two equivalent Ti(2); three Ta(1,1); three equivalent Ta(2); and two equivalent Co(2) atoms to form distorted CoTa6Ti4Co2 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, edges with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra, faces with two equivalent Co(1)Ta6Ti4Co2 cuboctahedra, and faces with six equivalent Co(2)Ta6Ti2Co4 cuboctahedra. In the second Co site, Co(2) is bonded to two equivalent Ti(1); two Ta(2,2); four Ta(1,1,1); two equivalent Co(1); and two equivalent Co(2) atoms to form distorted CoTa6Ti2Co4 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, corners with four equivalent Co(1)Ta6Ti4Co2 cuboctahedra, edges with two equivalent Co(2)Ta6Ti2Co4 cuboctahedra, faces with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, and faces with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra. is represented by the CIF card [CIF]
data_TaTiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.085
_cell_length_b   5.086
_cell_length_c   7.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.405
_symmetry_Int_Tables_number   1
_cell_volume   179.125
_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  0.322  0.322  0.568  1.0
  Ta  Ta1  1  0.653  0.654  0.456  1.0
  Ta  Ta2  1  0.653  0.654  0.044  1.0
  Ta  Ta3  1  0.322  0.322  0.932  1.0
  Ti  Ti4  1  0.852  0.852  0.750  1.0
  Ti  Ti5  1  0.156  0.661  0.250  1.0
  Ti  Ti6  1  0.661  0.156  0.250  1.0
  Ti  Ti7  1  0.167  0.167  0.250  1.0
  Co  Co8  1  0.006  0.006  0.500  1.0
  Co  Co9  1  0.006  0.006  1.000  1.0
  Co  Co10  1  0.842  0.359  0.750  1.0
  Co  Co11  1  0.358  0.842  0.750  1.0
[/CIF]
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