The material described by Be4B crystallizes in the tetragonal P4/nmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to four equivalent B(1) atoms to form a mixture of distorted edge and corner-sharing BeB4 tetrahedra. In the second Be site, Be(2) is bonded in a 13-coordinate geometry to four equivalent Be(2), eight equivalent Be(3), and one B(1) atom. In the third Be site, Be(3) is bonded in a distorted bent 120 degrees geometry to four equivalent Be(2) and two equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to one Be(2), four equivalent Be(1), and four equivalent Be(3) atoms. is represented by the CIF card [CIF]
data_Be4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.357
_cell_length_b   3.357
_cell_length_c   7.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   78.960
_cell_formula_units_Z   2
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
  Be  Be0  1  0.750  0.250  0.000  1.0
  Be  Be1  1  0.250  0.750  0.000  1.0
  Be  Be2  1  0.250  0.250  0.480  1.0
  Be  Be3  1  0.750  0.750  0.520  1.0
  Be  Be4  1  0.250  0.750  0.305  1.0
  Be  Be5  1  0.750  0.250  0.305  1.0
  Be  Be6  1  0.750  0.250  0.695  1.0
  Be  Be7  1  0.250  0.750  0.695  1.0
  B  B8  1  0.750  0.750  0.830  1.0
  B  B9  1  0.250  0.250  0.170  1.0
[/CIF]
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The material described by Be4B crystallizes in the tetragonal P4/nmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to four equivalent B(1) atoms to form a mixture of distorted edge and corner-sharing BeB4 tetrahedra. In the second Be site, Be(2) is bonded in a 13-coordinate geometry to four equivalent Be(2), eight equivalent Be(3), and one B(1) atom. In the third Be site, Be(3) is bonded in a distorted bent 120 degrees geometry to four equivalent Be(2) and two equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to one Be(2), four equivalent Be(1), and four equivalent Be(3) atoms. is represented by the CIF card [CIF]
data_Be4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.357
_cell_length_b   3.357
_cell_length_c   7.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   78.960
_cell_formula_units_Z   2
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
  Be  Be0  1  0.750  0.250  0.000  1.0
  Be  Be1  1  0.250  0.750  0.000  1.0
  Be  Be2  1  0.250  0.250  0.480  1.0
  Be  Be3  1  0.750  0.750  0.520  1.0
  Be  Be4  1  0.250  0.750  0.305  1.0
  Be  Be5  1  0.750  0.250  0.305  1.0
  Be  Be6  1  0.750  0.250  0.695  1.0
  Be  Be7  1  0.250  0.750  0.695  1.0
  B  B8  1  0.750  0.750  0.830  1.0
  B  B9  1  0.250  0.250  0.170  1.0
[/CIF]
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