The compound described by Ti13Co8Al9 crystallizes in the trigonal R3m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ti(3), one Ti(4), one Co(4), two equivalent Co(1), and two equivalent Al(4) atoms. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to two equivalent Ti(4), one Co(4), two equivalent Co(1), one Al(3), one Al(4), and one Al(5) atom. In the third Ti site, Ti(3) is bonded in a 13-coordinate geometry to three equivalent Ti(1), one Co(3), three equivalent Co(2), three equivalent Al(2), and three equivalent Al(4) atoms. In the fourth Ti site, Ti(4) is bonded in a 13-coordinate geometry to one Ti(1), two equivalent Ti(2), one Co(2), one Co(3), two equivalent Co(1), one Al(1), one Al(3), two equivalent Al(2), and two equivalent Al(4) atoms. In the fifth Ti site, Ti(5) is bonded in a distorted trigonal planar geometry to one Co(1), two equivalent Co(2), one Al(3), one Al(5), and two equivalent Al(4) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Ti(5), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(4), one Al(1), one Al(2), one Al(5), and two equivalent Al(4) atoms. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(5), one Al(3), one Al(4), and two equivalent Al(2) atoms. In the third Co site, Co(3) is bonded in a body-centered cubic geometry to one Ti(3), three equivalent Ti(4), one Al(3), and three equivalent Al(4) atoms. In the fourth Co site, Co(4) is bonded in an octahedral geometry to three equivalent Ti(1) and three equivalent Ti(2) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to three equivalent Ti(4) and three equivalent Co(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Ti(3), two equivalent Ti(4), one Co(1), and two equivalent Co(2) atoms. In the third Al site, Al(3) is bonded in a 13-coordinate geometry to three equivalent Ti(2), three equivalent Ti(4), three equivalent Ti(5), one Co(3), and three equivalent Co(2) atoms. In the fourth Al site, Al(4) is bonded in a 13-coordinate geometry to one Ti(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(4), two equivalent Ti(5), one Co(2), one Co(3), two equivalent Co(1), and one Al(5) atom. In the fifth Al site, Al(5) is bonded in a 12-coordinate geometry to three equivalent Ti(2), three equivalent Ti(5), three equivalent Co(1), and three equivalent Al(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti13Al9Co8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.432
_cell_length_b   8.432
_cell_length_c   8.432
_cell_angle_alpha   59.840
_cell_angle_beta   59.840
_cell_angle_gamma   59.840
_symmetry_Int_Tables_number   1
_cell_volume   422.337
_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  0.206  0.206  0.794  1.0
  Ti  Ti1  1  0.794  0.206  0.206  1.0
  Ti  Ti2  1  0.206  0.794  0.206  1.0
  Ti  Ti3  1  0.801  0.801  0.185  1.0
  Ti  Ti4  1  0.185  0.801  0.801  1.0
  Ti  Ti5  1  0.801  0.185  0.801  1.0
  Ti  Ti6  1  0.381  0.381  0.381  1.0
  Ti  Ti7  1  0.381  0.860  0.381  1.0
  Ti  Ti8  1  0.860  0.381  0.381  1.0
  Ti  Ti9  1  0.381  0.381  0.860  1.0
  Ti  Ti10  1  0.843  0.473  0.843  1.0
  Ti  Ti11  1  0.473  0.843  0.843  1.0
  Ti  Ti12  1  0.843  0.843  0.473  1.0
  Al  Al13  1  0.159  0.159  0.159  1.0
  Al  Al14  1  0.162  0.517  0.162  1.0
  Al  Al15  1  0.517  0.162  0.162  1.0
  Al  Al16  1  0.162  0.162  0.517  1.0
  Al  Al17  1  0.619  0.619  0.619  1.0
  Al  Al18  1  0.620  0.144  0.620  1.0
  Al  Al19  1  0.144  0.620  0.620  1.0
  Al  Al20  1  0.620  0.620  0.144  1.0
  Al  Al21  1  0.829  0.829  0.829  1.0
  Co  Co22  1  0.004  0.004  0.497  1.0
  Co  Co23  1  0.497  0.004  0.004  1.0
  Co  Co24  1  0.004  0.497  0.004  1.0
  Co  Co25  1  0.500  0.500  0.003  1.0
  Co  Co26  1  0.003  0.500  0.500  1.0
  Co  Co27  1  0.500  0.003  0.500  1.0
  Co  Co28  1  0.501  0.501  0.501  1.0
  Co  Co29  1  0.005  0.005  0.005  1.0
[/CIF]
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The compound described by Ti13Co8Al9 crystallizes in the trigonal R3m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ti(3), one Ti(4), one Co(4), two equivalent Co(1), and two equivalent Al(4) atoms. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to two equivalent Ti(4), one Co(4), two equivalent Co(1), one Al(3), one Al(4), and one Al(5) atom. In the third Ti site, Ti(3) is bonded in a 13-coordinate geometry to three equivalent Ti(1), one Co(3), three equivalent Co(2), three equivalent Al(2), and three equivalent Al(4) atoms. In the fourth Ti site, Ti(4) is bonded in a 13-coordinate geometry to one Ti(1), two equivalent Ti(2), one Co(2), one Co(3), two equivalent Co(1), one Al(1), one Al(3), two equivalent Al(2), and two equivalent Al(4) atoms. In the fifth Ti site, Ti(5) is bonded in a distorted trigonal planar geometry to one Co(1), two equivalent Co(2), one Al(3), one Al(5), and two equivalent Al(4) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Ti(5), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(4), one Al(1), one Al(2), one Al(5), and two equivalent Al(4) atoms. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(5), one Al(3), one Al(4), and two equivalent Al(2) atoms. In the third Co site, Co(3) is bonded in a body-centered cubic geometry to one Ti(3), three equivalent Ti(4), one Al(3), and three equivalent Al(4) atoms. In the fourth Co site, Co(4) is bonded in an octahedral geometry to three equivalent Ti(1) and three equivalent Ti(2) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to three equivalent Ti(4) and three equivalent Co(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Ti(3), two equivalent Ti(4), one Co(1), and two equivalent Co(2) atoms. In the third Al site, Al(3) is bonded in a 13-coordinate geometry to three equivalent Ti(2), three equivalent Ti(4), three equivalent Ti(5), one Co(3), and three equivalent Co(2) atoms. In the fourth Al site, Al(4) is bonded in a 13-coordinate geometry to one Ti(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(4), two equivalent Ti(5), one Co(2), one Co(3), two equivalent Co(1), and one Al(5) atom. In the fifth Al site, Al(5) is bonded in a 12-coordinate geometry to three equivalent Ti(2), three equivalent Ti(5), three equivalent Co(1), and three equivalent Al(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti13Al9Co8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.432
_cell_length_b   8.432
_cell_length_c   8.432
_cell_angle_alpha   59.840
_cell_angle_beta   59.840
_cell_angle_gamma   59.840
_symmetry_Int_Tables_number   1
_cell_volume   422.337
_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  0.206  0.206  0.794  1.0
  Ti  Ti1  1  0.794  0.206  0.206  1.0
  Ti  Ti2  1  0.206  0.794  0.206  1.0
  Ti  Ti3  1  0.801  0.801  0.185  1.0
  Ti  Ti4  1  0.185  0.801  0.801  1.0
  Ti  Ti5  1  0.801  0.185  0.801  1.0
  Ti  Ti6  1  0.381  0.381  0.381  1.0
  Ti  Ti7  1  0.381  0.860  0.381  1.0
  Ti  Ti8  1  0.860  0.381  0.381  1.0
  Ti  Ti9  1  0.381  0.381  0.860  1.0
  Ti  Ti10  1  0.843  0.473  0.843  1.0
  Ti  Ti11  1  0.473  0.843  0.843  1.0
  Ti  Ti12  1  0.843  0.843  0.473  1.0
  Al  Al13  1  0.159  0.159  0.159  1.0
  Al  Al14  1  0.162  0.517  0.162  1.0
  Al  Al15  1  0.517  0.162  0.162  1.0
  Al  Al16  1  0.162  0.162  0.517  1.0
  Al  Al17  1  0.619  0.619  0.619  1.0
  Al  Al18  1  0.620  0.144  0.620  1.0
  Al  Al19  1  0.144  0.620  0.620  1.0
  Al  Al20  1  0.620  0.620  0.144  1.0
  Al  Al21  1  0.829  0.829  0.829  1.0
  Co  Co22  1  0.004  0.004  0.497  1.0
  Co  Co23  1  0.497  0.004  0.004  1.0
  Co  Co24  1  0.004  0.497  0.004  1.0
  Co  Co25  1  0.500  0.500  0.003  1.0
  Co  Co26  1  0.003  0.500  0.500  1.0
  Co  Co27  1  0.500  0.003  0.500  1.0
  Co  Co28  1  0.501  0.501  0.501  1.0
  Co  Co29  1  0.005  0.005  0.005  1.0
[/CIF]
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