The material described by Be12Ti crystallizes in the hexagonal P6/mmm space group. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to three equivalent Be(1), six equivalent Be(4), and three equivalent Ti(1) atoms to form BeTi3Be9 cuboctahedra that share corners with three equivalent Be(1)Ti3Be9 cuboctahedra, corners with twelve equivalent Be(4)Ti2Be10 cuboctahedra, corners with three equivalent Ti(1)Be20 hexagonal bipyramids, edges with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with three equivalent Be(1)Ti3Be9 cuboctahedra, faces with eighteen equivalent Be(4)Ti2Be10 cuboctahedra, and faces with three equivalent Ti(1)Be20 hexagonal bipyramids. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Be(2) and six equivalent Be(4) atoms. In the third Be site, Be(3) is bonded in a 8-coordinate geometry to one Be(3), six equivalent Be(4), and one Ti(1) atom. In the fourth Be site, Be(4) is bonded to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), four equivalent Be(4), and two equivalent Ti(1) atoms to form distorted BeTi2Be10 cuboctahedra that share corners with four equivalent Be(1)Ti3Be9 cuboctahedra, corners with fourteen equivalent Be(4)Ti2Be10 cuboctahedra, edges with seven equivalent Be(4)Ti2Be10 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with nine equivalent Be(4)Ti2Be10 cuboctahedra, and faces with four equivalent Ti(1)Be20 hexagonal bipyramids. Ti(1) is bonded to two equivalent Be(3), six equivalent Be(1), and twelve equivalent Be(4) atoms to form distorted TiBe20 hexagonal bipyramids that share corners with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with twenty-four equivalent Be(4)Ti2Be10 cuboctahedra, and faces with six equivalent Ti(1)Be20 hexagonal bipyramids. is represented by the CIF card [CIF]
data_TiBe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.229
_cell_length_b   4.229
_cell_length_c   7.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.505
_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  0.333  0.667  0.000  1.0
  Be  Be2  1  0.667  0.333  0.000  1.0
  Be  Be3  1  0.333  0.667  0.500  1.0
  Be  Be4  1  0.667  0.333  0.500  1.0
  Be  Be5  1  0.000  0.000  0.347  1.0
  Be  Be6  1  0.000  0.000  0.653  1.0
  Be  Be7  1  0.500  0.000  0.241  1.0
  Be  Be8  1  0.500  0.500  0.241  1.0
  Be  Be9  1  0.000  0.500  0.241  1.0
  Be  Be10  1  0.500  0.000  0.759  1.0
  Be  Be11  1  0.500  0.500  0.759  1.0
  Be  Be12  1  0.000  0.500  0.759  1.0
[/CIF]
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The material described by Be12Ti crystallizes in the hexagonal P6/mmm space group. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to three equivalent Be(1), six equivalent Be(4), and three equivalent Ti(1) atoms to form BeTi3Be9 cuboctahedra that share corners with three equivalent Be(1)Ti3Be9 cuboctahedra, corners with twelve equivalent Be(4)Ti2Be10 cuboctahedra, corners with three equivalent Ti(1)Be20 hexagonal bipyramids, edges with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with three equivalent Be(1)Ti3Be9 cuboctahedra, faces with eighteen equivalent Be(4)Ti2Be10 cuboctahedra, and faces with three equivalent Ti(1)Be20 hexagonal bipyramids. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Be(2) and six equivalent Be(4) atoms. In the third Be site, Be(3) is bonded in a 8-coordinate geometry to one Be(3), six equivalent Be(4), and one Ti(1) atom. In the fourth Be site, Be(4) is bonded to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), four equivalent Be(4), and two equivalent Ti(1) atoms to form distorted BeTi2Be10 cuboctahedra that share corners with four equivalent Be(1)Ti3Be9 cuboctahedra, corners with fourteen equivalent Be(4)Ti2Be10 cuboctahedra, edges with seven equivalent Be(4)Ti2Be10 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with nine equivalent Be(4)Ti2Be10 cuboctahedra, and faces with four equivalent Ti(1)Be20 hexagonal bipyramids. Ti(1) is bonded to two equivalent Be(3), six equivalent Be(1), and twelve equivalent Be(4) atoms to form distorted TiBe20 hexagonal bipyramids that share corners with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with twenty-four equivalent Be(4)Ti2Be10 cuboctahedra, and faces with six equivalent Ti(1)Be20 hexagonal bipyramids. is represented by the CIF card [CIF]
data_TiBe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.229
_cell_length_b   4.229
_cell_length_c   7.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.505
_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  0.333  0.667  0.000  1.0
  Be  Be2  1  0.667  0.333  0.000  1.0
  Be  Be3  1  0.333  0.667  0.500  1.0
  Be  Be4  1  0.667  0.333  0.500  1.0
  Be  Be5  1  0.000  0.000  0.347  1.0
  Be  Be6  1  0.000  0.000  0.653  1.0
  Be  Be7  1  0.500  0.000  0.241  1.0
  Be  Be8  1  0.500  0.500  0.241  1.0
  Be  Be9  1  0.000  0.500  0.241  1.0
  Be  Be10  1  0.500  0.000  0.759  1.0
  Be  Be11  1  0.500  0.500  0.759  1.0
  Be  Be12  1  0.000  0.500  0.759  1.0
[/CIF]
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