The compound described by B crystallizes in the trigonal R-3m space group. There are four inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(4), two equivalent B(2), and three equivalent B(3) atoms. In the third B site, B(4) is bonded to one B(1) and three equivalent B(2) atoms to form corner-sharing BB4 trigonal pyramids. In the fourth B site, B(3) is bonded in a 6-coordinate geometry to three equivalent B(2) and three equivalent B(3) atoms. is represented by the CIF file [CIF]
data_B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.228
_cell_length_b   5.228
_cell_length_c   5.228
_cell_angle_alpha   67.453
_cell_angle_beta   67.453
_cell_angle_gamma   67.453
_symmetry_Int_Tables_number   1
_cell_volume   117.097
_cell_formula_units_Z   15
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
  B  B0  1  0.500  0.500  0.500  1.0
  B  B1  1  0.699  0.193  0.193  1.0
  B  B2  1  0.193  0.193  0.699  1.0
  B  B3  1  0.193  0.699  0.193  1.0
  B  B4  1  0.301  0.807  0.807  1.0
  B  B5  1  0.807  0.807  0.301  1.0
  B  B6  1  0.807  0.301  0.807  1.0
  B  B7  1  0.671  0.993  0.993  1.0
  B  B8  1  0.993  0.993  0.671  1.0
  B  B9  1  0.993  0.671  0.993  1.0
  B  B10  1  0.329  0.007  0.007  1.0
  B  B11  1  0.007  0.007  0.329  1.0
  B  B12  1  0.007  0.329  0.007  1.0
  B  B13  1  0.366  0.366  0.366  1.0
  B  B14  1  0.634  0.634  0.634  1.0
[/CIF]
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The compound described by B crystallizes in the trigonal R-3m space group. There are four inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(4), two equivalent B(2), and three equivalent B(3) atoms. In the third B site, B(4) is bonded to one B(1) and three equivalent B(2) atoms to form corner-sharing BB4 trigonal pyramids. In the fourth B site, B(3) is bonded in a 6-coordinate geometry to three equivalent B(2) and three equivalent B(3) atoms. is represented by the CIF file [CIF]
data_B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.228
_cell_length_b   5.228
_cell_length_c   5.228
_cell_angle_alpha   67.453
_cell_angle_beta   67.453
_cell_angle_gamma   67.453
_symmetry_Int_Tables_number   1
_cell_volume   117.097
_cell_formula_units_Z   15
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
  B  B0  1  0.500  0.500  0.500  1.0
  B  B1  1  0.699  0.193  0.193  1.0
  B  B2  1  0.193  0.193  0.699  1.0
  B  B3  1  0.193  0.699  0.193  1.0
  B  B4  1  0.301  0.807  0.807  1.0
  B  B5  1  0.807  0.807  0.301  1.0
  B  B6  1  0.807  0.301  0.807  1.0
  B  B7  1  0.671  0.993  0.993  1.0
  B  B8  1  0.993  0.993  0.671  1.0
  B  B9  1  0.993  0.671  0.993  1.0
  B  B10  1  0.329  0.007  0.007  1.0
  B  B11  1  0.007  0.007  0.329  1.0
  B  B12  1  0.007  0.329  0.007  1.0
  B  B13  1  0.366  0.366  0.366  1.0
  B  B14  1  0.634  0.634  0.634  1.0
[/CIF]
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