The crystal structure described by Zr2(TiSi)3 crystallizes in the hexagonal P6_3/mcm space group. Zr(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to five equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Zr2(TiSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   7.713
_cell_length_c   7.716
_cell_angle_alpha   119.989
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.791
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.500  0.333  0.667  1.0
  Zr  Zr1  1  0.500  0.667  0.333  1.0
  Zr  Zr2  1  0.000  0.667  0.333  1.0
  Zr  Zr3  1  0.000  0.333  0.667  1.0
  Ti  Ti4  1  0.750  0.256  0.000  1.0
  Ti  Ti5  1  0.750  0.744  0.744  1.0
  Ti  Ti6  1  0.750  1.000  0.256  1.0
  Ti  Ti7  1  0.250  0.744  0.000  1.0
  Ti  Ti8  1  0.250  0.256  0.256  1.0
  Ti  Ti9  1  0.250  0.000  0.744  1.0
  Si  Si10  1  0.750  0.624  0.000  1.0
  Si  Si11  1  0.750  0.377  0.377  1.0
  Si  Si12  1  0.750  0.000  0.623  1.0
  Si  Si13  1  0.250  0.376  0.000  1.0
  Si  Si14  1  0.250  0.623  0.623  1.0
  Si  Si15  1  0.250  1.000  0.377  1.0
[/CIF]
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The crystal structure described by Zr2(TiSi)3 crystallizes in the hexagonal P6_3/mcm space group. Zr(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to five equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Zr2(TiSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   7.713
_cell_length_c   7.716
_cell_angle_alpha   119.989
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.791
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.500  0.333  0.667  1.0
  Zr  Zr1  1  0.500  0.667  0.333  1.0
  Zr  Zr2  1  0.000  0.667  0.333  1.0
  Zr  Zr3  1  0.000  0.333  0.667  1.0
  Ti  Ti4  1  0.750  0.256  0.000  1.0
  Ti  Ti5  1  0.750  0.744  0.744  1.0
  Ti  Ti6  1  0.750  1.000  0.256  1.0
  Ti  Ti7  1  0.250  0.744  0.000  1.0
  Ti  Ti8  1  0.250  0.256  0.256  1.0
  Ti  Ti9  1  0.250  0.000  0.744  1.0
  Si  Si10  1  0.750  0.624  0.000  1.0
  Si  Si11  1  0.750  0.377  0.377  1.0
  Si  Si12  1  0.750  0.000  0.623  1.0
  Si  Si13  1  0.250  0.376  0.000  1.0
  Si  Si14  1  0.250  0.623  0.623  1.0
  Si  Si15  1  0.250  1.000  0.377  1.0
[/CIF]
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