The material described by Ti4Co2GaSi is beta Np-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to one Ti(3), three equivalent Ti(4), three equivalent Co(1), three equivalent Co(2), three equivalent Ga(1), and one Si(1) atom. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to one Ti(4), three equivalent Ti(3), three equivalent Co(1), three equivalent Co(2), one Ga(1), and three equivalent Si(1) atoms. In the third Ti site, Ti(3) is bonded to one Ti(1), three equivalent Ti(2), one Co(2), three equivalent Co(1), three equivalent Ga(1), and three equivalent Si(1) atoms to form distorted face-sharing TiTi4Ga3Co4Si3 tetrahedra. In the fourth Ti site, Ti(4) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(1), one Co(1), three equivalent Co(2), three equivalent Ga(1), and three equivalent Si(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 14-coordinate geometry to one Ti(4), three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), three equivalent Ga(1), and one Si(1) atom. In the second Co site, Co(2) is bonded in a 14-coordinate geometry to one Ti(3), three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(4), one Ga(1), and three equivalent Si(1) atoms. Ga(1) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Ti(3), three equivalent Ti(4), one Co(2), and three equivalent Co(1) atoms. Si(1) is bonded in a 14-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Ti(3), three equivalent Ti(4), one Co(1), and three equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Ti4GaCo2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.300
_cell_length_b   4.300
_cell_length_c   7.443
_cell_angle_alpha   73.208
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   112.366
_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  0.001  0.001  0.998  1.0
  Ti  Ti1  1  0.499  0.998  0.502  1.0
  Ti  Ti2  1  0.875  0.749  0.376  1.0
  Ti  Ti3  1  0.375  0.751  0.874  1.0
  Ga  Ga4  1  0.625  0.249  0.126  1.0
  Co  Co5  1  0.247  0.493  0.260  1.0
  Co  Co6  1  0.753  0.506  0.741  1.0
  Si  Si7  1  0.126  0.251  0.623  1.0
[/CIF]
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The material described by Ti4Co2GaSi is beta Np-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to one Ti(3), three equivalent Ti(4), three equivalent Co(1), three equivalent Co(2), three equivalent Ga(1), and one Si(1) atom. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to one Ti(4), three equivalent Ti(3), three equivalent Co(1), three equivalent Co(2), one Ga(1), and three equivalent Si(1) atoms. In the third Ti site, Ti(3) is bonded to one Ti(1), three equivalent Ti(2), one Co(2), three equivalent Co(1), three equivalent Ga(1), and three equivalent Si(1) atoms to form distorted face-sharing TiTi4Ga3Co4Si3 tetrahedra. In the fourth Ti site, Ti(4) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(1), one Co(1), three equivalent Co(2), three equivalent Ga(1), and three equivalent Si(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 14-coordinate geometry to one Ti(4), three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), three equivalent Ga(1), and one Si(1) atom. In the second Co site, Co(2) is bonded in a 14-coordinate geometry to one Ti(3), three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(4), one Ga(1), and three equivalent Si(1) atoms. Ga(1) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Ti(3), three equivalent Ti(4), one Co(2), and three equivalent Co(1) atoms. Si(1) is bonded in a 14-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Ti(3), three equivalent Ti(4), one Co(1), and three equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Ti4GaCo2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.300
_cell_length_b   4.300
_cell_length_c   7.443
_cell_angle_alpha   73.208
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   112.366
_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  0.001  0.001  0.998  1.0
  Ti  Ti1  1  0.499  0.998  0.502  1.0
  Ti  Ti2  1  0.875  0.749  0.376  1.0
  Ti  Ti3  1  0.375  0.751  0.874  1.0
  Ga  Ga4  1  0.625  0.249  0.126  1.0
  Co  Co5  1  0.247  0.493  0.260  1.0
  Co  Co6  1  0.753  0.506  0.741  1.0
  Si  Si7  1  0.126  0.251  0.623  1.0
[/CIF]
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