The compound described by CaB4 crystallizes in the tetragonal P4/mbm space group. Ca(1) is bonded in a 18-coordinate geometry to four equivalent B(1), six equivalent B(3), and eight equivalent B(2) atoms. There are three inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one B(3), two equivalent B(1), and two equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one B(1), and four equivalent B(2) atoms. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to six equivalent Ca(1), one B(3), and two equivalent B(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   7.154
_cell_length_c   7.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.434
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.500  0.186  0.686  1.0
  Ca  Ca1  1  0.500  0.814  0.314  1.0
  Ca  Ca2  1  0.500  0.314  0.186  1.0
  Ca  Ca3  1  0.500  0.686  0.814  1.0
  B  B4  1  0.294  0.000  0.000  1.0
  B  B5  1  0.706  0.000  0.000  1.0
  B  B6  1  0.706  0.500  0.500  1.0
  B  B7  1  0.294  0.500  0.500  1.0
  B  B8  1  0.000  0.036  0.175  1.0
  B  B9  1  0.000  0.964  0.825  1.0
  B  B10  1  0.000  0.825  0.036  1.0
  B  B11  1  0.000  0.464  0.675  1.0
  B  B12  1  0.000  0.175  0.964  1.0
  B  B13  1  0.000  0.536  0.325  1.0
  B  B14  1  0.000  0.675  0.536  1.0
  B  B15  1  0.000  0.325  0.464  1.0
  B  B16  1  0.000  0.585  0.085  1.0
  B  B17  1  0.000  0.415  0.915  1.0
  B  B18  1  0.000  0.915  0.585  1.0
  B  B19  1  0.000  0.085  0.415  1.0
[/CIF]
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The compound described by CaB4 crystallizes in the tetragonal P4/mbm space group. Ca(1) is bonded in a 18-coordinate geometry to four equivalent B(1), six equivalent B(3), and eight equivalent B(2) atoms. There are three inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one B(3), two equivalent B(1), and two equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one B(1), and four equivalent B(2) atoms. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to six equivalent Ca(1), one B(3), and two equivalent B(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   7.154
_cell_length_c   7.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.434
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.500  0.186  0.686  1.0
  Ca  Ca1  1  0.500  0.814  0.314  1.0
  Ca  Ca2  1  0.500  0.314  0.186  1.0
  Ca  Ca3  1  0.500  0.686  0.814  1.0
  B  B4  1  0.294  0.000  0.000  1.0
  B  B5  1  0.706  0.000  0.000  1.0
  B  B6  1  0.706  0.500  0.500  1.0
  B  B7  1  0.294  0.500  0.500  1.0
  B  B8  1  0.000  0.036  0.175  1.0
  B  B9  1  0.000  0.964  0.825  1.0
  B  B10  1  0.000  0.825  0.036  1.0
  B  B11  1  0.000  0.464  0.675  1.0
  B  B12  1  0.000  0.175  0.964  1.0
  B  B13  1  0.000  0.536  0.325  1.0
  B  B14  1  0.000  0.675  0.536  1.0
  B  B15  1  0.000  0.325  0.464  1.0
  B  B16  1  0.000  0.585  0.085  1.0
  B  B17  1  0.000  0.415  0.915  1.0
  B  B18  1  0.000  0.915  0.585  1.0
  B  B19  1  0.000  0.085  0.415  1.0
[/CIF]
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