The compound described by Ba3(BO3)2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 82°. In the second Ba site, Ba(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles range from 64-82°. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   7.154
_cell_length_c   10.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   388.854
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.811  1.0
  Ba  Ba2  1  0.000  0.500  0.189  1.0
  Ba  Ba3  1  0.500  0.000  0.311  1.0
  Ba  Ba4  1  0.500  0.000  0.689  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  B  B6  1  0.528  0.266  0.000  1.0
  B  B7  1  0.028  0.234  0.500  1.0
  B  B8  1  0.972  0.766  0.500  1.0
  B  B9  1  0.472  0.734  0.000  1.0
  O  O10  1  0.272  0.310  0.000  1.0
  O  O11  1  0.158  0.265  0.383  1.0
  O  O12  1  0.158  0.265  0.617  1.0
  O  O13  1  0.658  0.235  0.883  1.0
  O  O14  1  0.658  0.235  0.117  1.0
  O  O15  1  0.772  0.190  0.500  1.0
  O  O16  1  0.228  0.810  0.500  1.0
  O  O17  1  0.342  0.765  0.117  1.0
  O  O18  1  0.342  0.765  0.883  1.0
  O  O19  1  0.842  0.735  0.617  1.0
  O  O20  1  0.842  0.735  0.383  1.0
  O  O21  1  0.728  0.690  0.000  1.0
[/CIF]
.
The compound described by Ba3(BO3)2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 82°. In the second Ba site, Ba(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles range from 64-82°. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   7.154
_cell_length_c   10.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   388.854
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.811  1.0
  Ba  Ba2  1  0.000  0.500  0.189  1.0
  Ba  Ba3  1  0.500  0.000  0.311  1.0
  Ba  Ba4  1  0.500  0.000  0.689  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  B  B6  1  0.528  0.266  0.000  1.0
  B  B7  1  0.028  0.234  0.500  1.0
  B  B8  1  0.972  0.766  0.500  1.0
  B  B9  1  0.472  0.734  0.000  1.0
  O  O10  1  0.272  0.310  0.000  1.0
  O  O11  1  0.158  0.265  0.383  1.0
  O  O12  1  0.158  0.265  0.617  1.0
  O  O13  1  0.658  0.235  0.883  1.0
  O  O14  1  0.658  0.235  0.117  1.0
  O  O15  1  0.772  0.190  0.500  1.0
  O  O16  1  0.228  0.810  0.500  1.0
  O  O17  1  0.342  0.765  0.117  1.0
  O  O18  1  0.342  0.765  0.883  1.0
  O  O19  1  0.842  0.735  0.617  1.0
  O  O20  1  0.842  0.735  0.383  1.0
  O  O21  1  0.728  0.690  0.000  1.0
[/CIF]
.