The compound described by BeTi3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form BeTi12 cuboctahedra that share corners with four equivalent Be(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Be4 cuboctahedra, edges with eight equivalent Be(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Be4 cuboctahedra, faces with four equivalent Be(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ti8Be4 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Be4 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Be(1), four equivalent Ti(1), and four equivalent Ti(2) atoms to form TiTi8Be4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8Be4 cuboctahedra, edges with eight equivalent Be(1)Ti12 cuboctahedra, edges with eight equivalent Ti(1)Ti8Be4 cuboctahedra, edges with eight equivalent Ti(2)Ti8Be4 cuboctahedra, faces with four equivalent Be(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ti8Be4 cuboctahedra, and faces with ten equivalent Ti(1)Ti8Be4 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Be(1) and eight equivalent Ti(1) atoms to form TiTi8Be4 cuboctahedra that share corners with four equivalent Ti(2)Ti8Be4 cuboctahedra, corners with eight equivalent Be(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ti8Be4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Be4 cuboctahedra, faces with four equivalent Ti(2)Ti8Be4 cuboctahedra, faces with six equivalent Be(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Be4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.849
_cell_length_b   4.849
_cell_length_c   4.849
_cell_angle_alpha   133.219
_cell_angle_beta   133.219
_cell_angle_gamma   68.311
_symmetry_Int_Tables_number   1
_cell_volume   59.496
_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  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by BeTi3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form BeTi12 cuboctahedra that share corners with four equivalent Be(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Be4 cuboctahedra, edges with eight equivalent Be(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Be4 cuboctahedra, faces with four equivalent Be(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ti8Be4 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Be4 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Be(1), four equivalent Ti(1), and four equivalent Ti(2) atoms to form TiTi8Be4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8Be4 cuboctahedra, edges with eight equivalent Be(1)Ti12 cuboctahedra, edges with eight equivalent Ti(1)Ti8Be4 cuboctahedra, edges with eight equivalent Ti(2)Ti8Be4 cuboctahedra, faces with four equivalent Be(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ti8Be4 cuboctahedra, and faces with ten equivalent Ti(1)Ti8Be4 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Be(1) and eight equivalent Ti(1) atoms to form TiTi8Be4 cuboctahedra that share corners with four equivalent Ti(2)Ti8Be4 cuboctahedra, corners with eight equivalent Be(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ti8Be4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Be4 cuboctahedra, faces with four equivalent Ti(2)Ti8Be4 cuboctahedra, faces with six equivalent Be(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Be4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.849
_cell_length_b   4.849
_cell_length_c   4.849
_cell_angle_alpha   133.219
_cell_angle_beta   133.219
_cell_angle_gamma   68.311
_symmetry_Int_Tables_number   1
_cell_volume   59.496
_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  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
[/CIF]
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