The compound described by Ba3(BO3)2 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Ba3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.134
_cell_length_c   7.134
_cell_angle_alpha   84.304
_cell_angle_beta   84.304
_cell_angle_gamma   84.304
_symmetry_Int_Tables_number   1
_cell_volume   357.985
_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
  Ba  Ba0  1  0.750  0.098  0.402  1.0
  Ba  Ba1  1  0.598  0.250  0.902  1.0
  Ba  Ba2  1  0.902  0.598  0.250  1.0
  Ba  Ba3  1  0.098  0.402  0.750  1.0
  Ba  Ba4  1  0.402  0.750  0.098  1.0
  Ba  Ba5  1  0.250  0.902  0.598  1.0
  B  B6  1  0.886  0.886  0.886  1.0
  B  B7  1  0.614  0.614  0.614  1.0
  B  B8  1  0.114  0.114  0.114  1.0
  B  B9  1  0.386  0.386  0.386  1.0
  O  O10  1  0.892  0.029  0.738  1.0
  O  O11  1  0.971  0.262  0.108  1.0
  O  O12  1  0.762  0.471  0.608  1.0
  O  O13  1  0.392  0.238  0.529  1.0
  O  O14  1  0.262  0.108  0.971  1.0
  O  O15  1  0.529  0.392  0.238  1.0
  O  O16  1  0.471  0.608  0.762  1.0
  O  O17  1  0.608  0.762  0.471  1.0
  O  O18  1  0.738  0.892  0.029  1.0
  O  O19  1  0.238  0.529  0.392  1.0
  O  O20  1  0.029  0.738  0.892  1.0
  O  O21  1  0.108  0.971  0.262  1.0
[/CIF]
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The compound described by Ba3(BO3)2 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Ba3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.134
_cell_length_c   7.134
_cell_angle_alpha   84.304
_cell_angle_beta   84.304
_cell_angle_gamma   84.304
_symmetry_Int_Tables_number   1
_cell_volume   357.985
_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
  Ba  Ba0  1  0.750  0.098  0.402  1.0
  Ba  Ba1  1  0.598  0.250  0.902  1.0
  Ba  Ba2  1  0.902  0.598  0.250  1.0
  Ba  Ba3  1  0.098  0.402  0.750  1.0
  Ba  Ba4  1  0.402  0.750  0.098  1.0
  Ba  Ba5  1  0.250  0.902  0.598  1.0
  B  B6  1  0.886  0.886  0.886  1.0
  B  B7  1  0.614  0.614  0.614  1.0
  B  B8  1  0.114  0.114  0.114  1.0
  B  B9  1  0.386  0.386  0.386  1.0
  O  O10  1  0.892  0.029  0.738  1.0
  O  O11  1  0.971  0.262  0.108  1.0
  O  O12  1  0.762  0.471  0.608  1.0
  O  O13  1  0.392  0.238  0.529  1.0
  O  O14  1  0.262  0.108  0.971  1.0
  O  O15  1  0.529  0.392  0.238  1.0
  O  O16  1  0.471  0.608  0.762  1.0
  O  O17  1  0.608  0.762  0.471  1.0
  O  O18  1  0.738  0.892  0.029  1.0
  O  O19  1  0.238  0.529  0.392  1.0
  O  O20  1  0.029  0.738  0.892  1.0
  O  O21  1  0.108  0.971  0.262  1.0
[/CIF]
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