The material described by YbAlB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmmm space group. Yb(1) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form YbB12 cuboctahedra that share edges with four equivalent Yb(1)B12 cuboctahedra, edges with eight equivalent Al(1)B12 cuboctahedra, faces with four equivalent Yb(1)B12 cuboctahedra, and faces with four equivalent Al(1)B12 cuboctahedra. Al(1) is bonded to four equivalent B(1) and eight equivalent B(2) atoms to form AlB12 cuboctahedra that share edges with four equivalent Al(1)B12 cuboctahedra, edges with eight equivalent Yb(1)B12 cuboctahedra, faces with four equivalent Yb(1)B12 cuboctahedra, and faces with four equivalent Al(1)B12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Yb(1), two equivalent Al(1), one B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Yb(1), four equivalent Al(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_YbAlB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.137
_cell_length_b   3.599
_cell_length_c   5.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   60.822
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.000  0.500  1.0
  B  B2  1  0.500  0.500  0.183  1.0
  B  B3  1  0.500  0.500  0.817  1.0
  B  B4  1  0.000  0.500  0.341  1.0
  B  B5  1  0.000  0.500  0.659  1.0
[/CIF]
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The material described by YbAlB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmmm space group. Yb(1) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form YbB12 cuboctahedra that share edges with four equivalent Yb(1)B12 cuboctahedra, edges with eight equivalent Al(1)B12 cuboctahedra, faces with four equivalent Yb(1)B12 cuboctahedra, and faces with four equivalent Al(1)B12 cuboctahedra. Al(1) is bonded to four equivalent B(1) and eight equivalent B(2) atoms to form AlB12 cuboctahedra that share edges with four equivalent Al(1)B12 cuboctahedra, edges with eight equivalent Yb(1)B12 cuboctahedra, faces with four equivalent Yb(1)B12 cuboctahedra, and faces with four equivalent Al(1)B12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Yb(1), two equivalent Al(1), one B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Yb(1), four equivalent Al(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_YbAlB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.137
_cell_length_b   3.599
_cell_length_c   5.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   60.822
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.000  0.500  1.0
  B  B2  1  0.500  0.500  0.183  1.0
  B  B3  1  0.500  0.500  0.817  1.0
  B  B4  1  0.000  0.500  0.341  1.0
  B  B5  1  0.000  0.500  0.659  1.0
[/CIF]
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