The compound described by Ti8Co4Ga3Si is beta Np-derived structured and crystallizes in the trigonal R3m space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to one Ti(5), three equivalent Ti(6), three equivalent Co(3), three equivalent Co(4), one Ga(3), and three equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to one Ti(6), three equivalent Ti(8), three equivalent Co(2), three equivalent Co(3), one Ga(2), and three equivalent Ga(3) atoms. In the third Ti site, Ti(3) is bonded in a 14-coordinate geometry to one Ti(7), three equivalent Ti(5), three equivalent Co(1), three equivalent Co(4), three equivalent Ga(1), and one Si(1) atom. In the fourth Ti site, Ti(4) is bonded in a 14-coordinate geometry to one Ti(8), three equivalent Ti(7), three equivalent Co(1), three equivalent Co(2), one Ga(1), and three equivalent Ga(2) atoms. In the fifth Ti site, Ti(5) is bonded in a 14-coordinate geometry to one Ti(1), three equivalent Ti(3), one Co(1), three equivalent Co(4), three equivalent Ga(1), and three equivalent Si(1) atoms. In the sixth Ti site, Ti(6) is bonded to one Ti(2), three equivalent Ti(1), one Co(4), three equivalent Co(3), and three equivalent Si(1) atoms to form distorted face-sharing TiTi4Co4Si3 tetrahedra. In the seventh Ti site, Ti(7) is bonded in a 4-coordinate geometry to one Ti(3), three equivalent Ti(4), one Co(2), and three equivalent Co(1) atoms. In the eighth Ti site, Ti(8) is bonded in a 14-coordinate geometry to one Ti(4), three equivalent Ti(2), one Co(3), three equivalent Co(2), three equivalent Ga(2), and three equivalent Ga(3) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Ti(5), three equivalent Ti(3), three equivalent Ti(4), three equivalent Ti(7), one Ga(2), and three equivalent Ga(1) atoms. In the second Co site, Co(2) is bonded in a distorted body-centered cubic geometry to one Ti(7), three equivalent Ti(2), three equivalent Ti(4), three equivalent Ti(8), one Ga(3), and three equivalent Ga(2) atoms. In the third Co site, Co(3) is bonded in a 14-coordinate geometry to one Ti(8), three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(6), three equivalent Ga(3), and one Si(1) atom. In the fourth Co site, Co(4) is bonded in a 14-coordinate geometry to one Ti(6), three equivalent Ti(1), three equivalent Ti(3), three equivalent Ti(5), one Ga(1), and three equivalent Si(1) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted body-centered cubic geometry to one Ti(4), three equivalent Ti(3), three equivalent Ti(5), one Co(4), and three equivalent Co(1) atoms. In the second Ga site, Ga(2) is bonded in a distorted body-centered cubic geometry to one Ti(2), three equivalent Ti(4), three equivalent Ti(8), one Co(1), and three equivalent Co(2) atoms. In the third Ga site, Ga(3) is bonded in a distorted body-centered cubic geometry to one Ti(1), three equivalent Ti(2), three equivalent Ti(8), one Co(2), and three equivalent Co(3) atoms. Si(1) is bonded in a 14-coordinate geometry to one Ti(3), three equivalent Ti(1), three equivalent Ti(5), three equivalent Ti(6), one Co(3), and three equivalent Co(4) atoms. is represented by the CIF card [CIF]
data_Ti8Ga3Co4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.306
_cell_length_b   4.306
_cell_length_c   14.143
_cell_angle_alpha   81.244
_cell_angle_beta   98.756
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   223.544
_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  0.250  0.750  0.750  1.0
  Ti  Ti1  1  0.500  0.500  0.501  1.0
  Ti  Ti2  1  0.999  0.001  0.998  1.0
  Ti  Ti3  1  0.750  0.250  0.249  1.0
  Ti  Ti4  1  0.313  0.687  0.938  1.0
  Ti  Ti5  1  0.563  0.437  0.690  1.0
  Ti  Ti6  1  0.063  0.937  0.189  1.0
  Ti  Ti7  1  0.813  0.187  0.438  1.0
  Ga  Ga8  1  0.687  0.313  0.062  1.0
  Ga  Ga9  1  0.437  0.563  0.312  1.0
  Ga  Ga10  1  0.188  0.812  0.563  1.0
  Co  Co11  1  0.375  0.625  0.125  1.0
  Co  Co12  1  0.125  0.875  0.376  1.0
  Co  Co13  1  0.877  0.123  0.630  1.0
  Co  Co14  1  0.624  0.376  0.871  1.0
  Si  Si15  1  0.936  0.064  0.809  1.0
[/CIF]
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The compound described by Ti8Co4Ga3Si is beta Np-derived structured and crystallizes in the trigonal R3m space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to one Ti(5), three equivalent Ti(6), three equivalent Co(3), three equivalent Co(4), one Ga(3), and three equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to one Ti(6), three equivalent Ti(8), three equivalent Co(2), three equivalent Co(3), one Ga(2), and three equivalent Ga(3) atoms. In the third Ti site, Ti(3) is bonded in a 14-coordinate geometry to one Ti(7), three equivalent Ti(5), three equivalent Co(1), three equivalent Co(4), three equivalent Ga(1), and one Si(1) atom. In the fourth Ti site, Ti(4) is bonded in a 14-coordinate geometry to one Ti(8), three equivalent Ti(7), three equivalent Co(1), three equivalent Co(2), one Ga(1), and three equivalent Ga(2) atoms. In the fifth Ti site, Ti(5) is bonded in a 14-coordinate geometry to one Ti(1), three equivalent Ti(3), one Co(1), three equivalent Co(4), three equivalent Ga(1), and three equivalent Si(1) atoms. In the sixth Ti site, Ti(6) is bonded to one Ti(2), three equivalent Ti(1), one Co(4), three equivalent Co(3), and three equivalent Si(1) atoms to form distorted face-sharing TiTi4Co4Si3 tetrahedra. In the seventh Ti site, Ti(7) is bonded in a 4-coordinate geometry to one Ti(3), three equivalent Ti(4), one Co(2), and three equivalent Co(1) atoms. In the eighth Ti site, Ti(8) is bonded in a 14-coordinate geometry to one Ti(4), three equivalent Ti(2), one Co(3), three equivalent Co(2), three equivalent Ga(2), and three equivalent Ga(3) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Ti(5), three equivalent Ti(3), three equivalent Ti(4), three equivalent Ti(7), one Ga(2), and three equivalent Ga(1) atoms. In the second Co site, Co(2) is bonded in a distorted body-centered cubic geometry to one Ti(7), three equivalent Ti(2), three equivalent Ti(4), three equivalent Ti(8), one Ga(3), and three equivalent Ga(2) atoms. In the third Co site, Co(3) is bonded in a 14-coordinate geometry to one Ti(8), three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(6), three equivalent Ga(3), and one Si(1) atom. In the fourth Co site, Co(4) is bonded in a 14-coordinate geometry to one Ti(6), three equivalent Ti(1), three equivalent Ti(3), three equivalent Ti(5), one Ga(1), and three equivalent Si(1) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted body-centered cubic geometry to one Ti(4), three equivalent Ti(3), three equivalent Ti(5), one Co(4), and three equivalent Co(1) atoms. In the second Ga site, Ga(2) is bonded in a distorted body-centered cubic geometry to one Ti(2), three equivalent Ti(4), three equivalent Ti(8), one Co(1), and three equivalent Co(2) atoms. In the third Ga site, Ga(3) is bonded in a distorted body-centered cubic geometry to one Ti(1), three equivalent Ti(2), three equivalent Ti(8), one Co(2), and three equivalent Co(3) atoms. Si(1) is bonded in a 14-coordinate geometry to one Ti(3), three equivalent Ti(1), three equivalent Ti(5), three equivalent Ti(6), one Co(3), and three equivalent Co(4) atoms. is represented by the CIF card [CIF]
data_Ti8Ga3Co4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.306
_cell_length_b   4.306
_cell_length_c   14.143
_cell_angle_alpha   81.244
_cell_angle_beta   98.756
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   223.544
_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  0.250  0.750  0.750  1.0
  Ti  Ti1  1  0.500  0.500  0.501  1.0
  Ti  Ti2  1  0.999  0.001  0.998  1.0
  Ti  Ti3  1  0.750  0.250  0.249  1.0
  Ti  Ti4  1  0.313  0.687  0.938  1.0
  Ti  Ti5  1  0.563  0.437  0.690  1.0
  Ti  Ti6  1  0.063  0.937  0.189  1.0
  Ti  Ti7  1  0.813  0.187  0.438  1.0
  Ga  Ga8  1  0.687  0.313  0.062  1.0
  Ga  Ga9  1  0.437  0.563  0.312  1.0
  Ga  Ga10  1  0.188  0.812  0.563  1.0
  Co  Co11  1  0.375  0.625  0.125  1.0
  Co  Co12  1  0.125  0.875  0.376  1.0
  Co  Co13  1  0.877  0.123  0.630  1.0
  Co  Co14  1  0.624  0.376  0.871  1.0
  Si  Si15  1  0.936  0.064  0.809  1.0
[/CIF]
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