The material structure described by Be5ZrTi4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent Ti(1) atoms. In the second Be site, Be(2) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ti(2) atoms. In the third Be site, Be(3) is bonded in a body-centered cubic geometry to eight equivalent Ti(2) atoms. Zr(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Be(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Be(1) and four equivalent Be(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to four equivalent Be(2) and four equivalent Be(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTi4Be5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.981
_cell_length_b   2.981
_cell_length_c   14.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.207
_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
  Zr  Zr0  1  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.209  1.0
  Ti  Ti2  1  0.500  0.500  0.404  1.0
  Ti  Ti3  1  0.500  0.500  0.596  1.0
  Ti  Ti4  1  0.500  0.500  0.791  1.0
  Be  Be5  1  0.000  0.000  0.884  1.0
  Be  Be6  1  0.000  0.000  0.116  1.0
  Be  Be7  1  0.000  0.000  0.306  1.0
  Be  Be8  1  0.000  0.000  0.500  1.0
  Be  Be9  1  0.000  0.000  0.694  1.0
[/CIF]
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The material structure described by Be5ZrTi4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent Ti(1) atoms. In the second Be site, Be(2) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ti(2) atoms. In the third Be site, Be(3) is bonded in a body-centered cubic geometry to eight equivalent Ti(2) atoms. Zr(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Be(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Be(1) and four equivalent Be(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to four equivalent Be(2) and four equivalent Be(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTi4Be5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.981
_cell_length_b   2.981
_cell_length_c   14.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.207
_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
  Zr  Zr0  1  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.209  1.0
  Ti  Ti2  1  0.500  0.500  0.404  1.0
  Ti  Ti3  1  0.500  0.500  0.596  1.0
  Ti  Ti4  1  0.500  0.500  0.791  1.0
  Be  Be5  1  0.000  0.000  0.884  1.0
  Be  Be6  1  0.000  0.000  0.116  1.0
  Be  Be7  1  0.000  0.000  0.306  1.0
  Be  Be8  1  0.000  0.000  0.500  1.0
  Be  Be9  1  0.000  0.000  0.694  1.0
[/CIF]
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