The structure described by Be12Ti crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded in a 10-coordinate geometry to two equivalent Be(1), four equivalent Be(2), four equivalent Be(3), and two equivalent Ti(1) atoms. In the second Be site, Be(3) is bonded in a 12-coordinate geometry to two equivalent Be(3), four equivalent Be(1), four equivalent Be(2), and two equivalent Ti(1) atoms. In the third Be site, Be(2) is bonded in a 10-coordinate geometry to one Be(2), four equivalent Be(1), four equivalent Be(3), and one Ti(1) atom. Ti(1) is bonded in a 20-coordinate geometry to four equivalent Be(2), eight equivalent Be(1), and eight equivalent Be(3) atoms. is represented by the CIF file [CIF]
data_TiBe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.164
_cell_length_b   5.582
_cell_length_c   5.582
_cell_angle_alpha   82.004
_cell_angle_beta   68.102
_cell_angle_gamma   68.102
_symmetry_Int_Tables_number   1
_cell_volume   111.687
_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  0.000  0.000  0.000  1.0
  Be  Be1  1  0.000  0.000  0.500  1.0
  Be  Be2  1  0.500  0.000  0.500  1.0
  Be  Be3  1  0.500  0.500  0.000  1.0
  Be  Be4  1  0.000  0.500  0.000  1.0
  Be  Be5  1  0.000  0.351  0.649  1.0
  Be  Be6  1  0.000  0.649  0.351  1.0
  Be  Be7  1  0.649  0.351  0.351  1.0
  Be  Be8  1  0.351  0.649  0.649  1.0
  Be  Be9  1  0.500  0.783  0.217  1.0
  Be  Be10  1  0.500  0.217  0.783  1.0
  Be  Be11  1  0.717  0.783  0.783  1.0
  Be  Be12  1  0.283  0.217  0.217  1.0
[/CIF]
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The structure described by Be12Ti crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded in a 10-coordinate geometry to two equivalent Be(1), four equivalent Be(2), four equivalent Be(3), and two equivalent Ti(1) atoms. In the second Be site, Be(3) is bonded in a 12-coordinate geometry to two equivalent Be(3), four equivalent Be(1), four equivalent Be(2), and two equivalent Ti(1) atoms. In the third Be site, Be(2) is bonded in a 10-coordinate geometry to one Be(2), four equivalent Be(1), four equivalent Be(3), and one Ti(1) atom. Ti(1) is bonded in a 20-coordinate geometry to four equivalent Be(2), eight equivalent Be(1), and eight equivalent Be(3) atoms. is represented by the CIF file [CIF]
data_TiBe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.164
_cell_length_b   5.582
_cell_length_c   5.582
_cell_angle_alpha   82.004
_cell_angle_beta   68.102
_cell_angle_gamma   68.102
_symmetry_Int_Tables_number   1
_cell_volume   111.687
_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  0.000  0.000  0.000  1.0
  Be  Be1  1  0.000  0.000  0.500  1.0
  Be  Be2  1  0.500  0.000  0.500  1.0
  Be  Be3  1  0.500  0.500  0.000  1.0
  Be  Be4  1  0.000  0.500  0.000  1.0
  Be  Be5  1  0.000  0.351  0.649  1.0
  Be  Be6  1  0.000  0.649  0.351  1.0
  Be  Be7  1  0.649  0.351  0.351  1.0
  Be  Be8  1  0.351  0.649  0.649  1.0
  Be  Be9  1  0.500  0.783  0.217  1.0
  Be  Be10  1  0.500  0.217  0.783  1.0
  Be  Be11  1  0.717  0.783  0.783  1.0
  Be  Be12  1  0.283  0.217  0.217  1.0
[/CIF]
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