The material described by Ti6Zn2C crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to eight equivalent Ti(3) and four equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted linear geometry to two equivalent Zn(1) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to two equivalent Ti(1), four equivalent Ti(3), two equivalent Zn(1), and two equivalent C(1) atoms. Zn(1) is bonded in a 5-coordinate geometry to one Ti(2) and four equivalent Ti(3) atoms. C(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(3) atoms to form a mixture of face and corner-sharing CTi12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6Zn2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.526
_cell_length_b   3.526
_cell_length_c   13.911
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.931
_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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.142  1.0
  Ti  Ti3  1  0.500  0.000  0.858  1.0
  Ti  Ti4  1  0.000  0.500  0.142  1.0
  Ti  Ti5  1  0.000  0.500  0.858  1.0
  Zn  Zn6  1  0.500  0.500  0.307  1.0
  Zn  Zn7  1  0.500  0.500  0.693  1.0
  C  C8  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ti6Zn2C crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to eight equivalent Ti(3) and four equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted linear geometry to two equivalent Zn(1) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to two equivalent Ti(1), four equivalent Ti(3), two equivalent Zn(1), and two equivalent C(1) atoms. Zn(1) is bonded in a 5-coordinate geometry to one Ti(2) and four equivalent Ti(3) atoms. C(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(3) atoms to form a mixture of face and corner-sharing CTi12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6Zn2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.526
_cell_length_b   3.526
_cell_length_c   13.911
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.931
_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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.142  1.0
  Ti  Ti3  1  0.500  0.000  0.858  1.0
  Ti  Ti4  1  0.000  0.500  0.142  1.0
  Ti  Ti5  1  0.000  0.500  0.858  1.0
  Zn  Zn6  1  0.500  0.500  0.307  1.0
  Zn  Zn7  1  0.500  0.500  0.693  1.0
  C  C8  1  0.000  0.000  0.000  1.0
[/CIF]
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