The structure described by Ba2Ca(B3O6)2 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Ca(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ca(BO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.355
_cell_length_b   7.355
_cell_length_c   7.355
_cell_angle_alpha   58.986
_cell_angle_beta   58.986
_cell_angle_gamma   58.986
_symmetry_Int_Tables_number   1
_cell_volume   274.852
_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
  Ba  Ba0  1  0.794  0.794  0.794  1.0
  Ba  Ba1  1  0.206  0.206  0.206  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.631  0.366  0.755  1.0
  B  B4  1  0.634  0.245  0.369  1.0
  B  B5  1  0.369  0.634  0.245  1.0
  B  B6  1  0.245  0.369  0.634  1.0
  B  B7  1  0.366  0.755  0.631  1.0
  B  B8  1  0.755  0.631  0.366  1.0
  O  O9  1  0.459  0.204  0.580  1.0
  O  O10  1  0.204  0.580  0.459  1.0
  O  O11  1  0.580  0.459  0.204  1.0
  O  O12  1  0.420  0.541  0.796  1.0
  O  O13  1  0.837  0.087  0.335  1.0
  O  O14  1  0.796  0.420  0.541  1.0
  O  O15  1  0.541  0.796  0.420  1.0
  O  O16  1  0.087  0.335  0.837  1.0
  O  O17  1  0.335  0.837  0.087  1.0
  O  O18  1  0.913  0.665  0.163  1.0
  O  O19  1  0.665  0.163  0.913  1.0
  O  O20  1  0.163  0.913  0.665  1.0
[/CIF]
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The structure described by Ba2Ca(B3O6)2 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Ca(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ba(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ca(BO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.355
_cell_length_b   7.355
_cell_length_c   7.355
_cell_angle_alpha   58.986
_cell_angle_beta   58.986
_cell_angle_gamma   58.986
_symmetry_Int_Tables_number   1
_cell_volume   274.852
_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
  Ba  Ba0  1  0.794  0.794  0.794  1.0
  Ba  Ba1  1  0.206  0.206  0.206  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.631  0.366  0.755  1.0
  B  B4  1  0.634  0.245  0.369  1.0
  B  B5  1  0.369  0.634  0.245  1.0
  B  B6  1  0.245  0.369  0.634  1.0
  B  B7  1  0.366  0.755  0.631  1.0
  B  B8  1  0.755  0.631  0.366  1.0
  O  O9  1  0.459  0.204  0.580  1.0
  O  O10  1  0.204  0.580  0.459  1.0
  O  O11  1  0.580  0.459  0.204  1.0
  O  O12  1  0.420  0.541  0.796  1.0
  O  O13  1  0.837  0.087  0.335  1.0
  O  O14  1  0.796  0.420  0.541  1.0
  O  O15  1  0.541  0.796  0.420  1.0
  O  O16  1  0.087  0.335  0.837  1.0
  O  O17  1  0.335  0.837  0.087  1.0
  O  O18  1  0.913  0.665  0.163  1.0
  O  O19  1  0.665  0.163  0.913  1.0
  O  O20  1  0.163  0.913  0.665  1.0
[/CIF]
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