The material described by Ti6Si2B crystallizes in the hexagonal P-62m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one B(1) and four equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2) and six equivalent Ti(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6Si2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   3.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.455
_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  0.239  0.000  0.500  1.0
  Ti  Ti1  1  0.761  0.761  0.500  1.0
  Ti  Ti2  1  0.000  0.239  0.500  1.0
  Ti  Ti3  1  0.600  0.000  0.000  1.0
  Ti  Ti4  1  0.400  0.400  0.000  1.0
  Ti  Ti5  1  0.000  0.600  0.000  1.0
  Si  Si6  1  0.333  0.667  0.500  1.0
  Si  Si7  1  0.667  0.333  0.500  1.0
  B  B8  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ti6Si2B crystallizes in the hexagonal P-62m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one B(1) and four equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Ti(2) and six equivalent Ti(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Ti(1) and six equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6Si2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   3.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.455
_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  0.239  0.000  0.500  1.0
  Ti  Ti1  1  0.761  0.761  0.500  1.0
  Ti  Ti2  1  0.000  0.239  0.500  1.0
  Ti  Ti3  1  0.600  0.000  0.000  1.0
  Ti  Ti4  1  0.400  0.400  0.000  1.0
  Ti  Ti5  1  0.000  0.600  0.000  1.0
  Si  Si6  1  0.333  0.667  0.500  1.0
  Si  Si7  1  0.667  0.333  0.500  1.0
  B  B8  1  0.000  0.000  0.000  1.0
[/CIF]
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