The structure described by BaZr(BO3)2 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Zr(1) is bonded in an octahedral geometry to six 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 2-coordinate geometry to one Ba(1), one Zr(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaZr(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.950
_cell_length_b   11.950
_cell_length_c   11.950
_cell_angle_alpha   25.247
_cell_angle_beta   25.247
_cell_angle_gamma   25.247
_symmetry_Int_Tables_number   1
_cell_volume   273.215
_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  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.631  0.631  0.631  1.0
  B  B5  1  0.869  0.869  0.869  1.0
  B  B6  1  0.369  0.369  0.369  1.0
  B  B7  1  0.131  0.131  0.131  1.0
  O  O8  1  0.337  0.832  0.222  1.0
  O  O9  1  0.332  0.837  0.722  1.0
  O  O10  1  0.163  0.278  0.668  1.0
  O  O11  1  0.722  0.332  0.837  1.0
  O  O12  1  0.663  0.168  0.778  1.0
  O  O13  1  0.278  0.668  0.163  1.0
  O  O14  1  0.668  0.163  0.278  1.0
  O  O15  1  0.832  0.222  0.337  1.0
  O  O16  1  0.168  0.778  0.663  1.0
  O  O17  1  0.778  0.663  0.168  1.0
  O  O18  1  0.222  0.337  0.832  1.0
  O  O19  1  0.837  0.722  0.332  1.0
[/CIF]
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The structure described by BaZr(BO3)2 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Zr(1) is bonded in an octahedral geometry to six 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 2-coordinate geometry to one Ba(1), one Zr(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaZr(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.950
_cell_length_b   11.950
_cell_length_c   11.950
_cell_angle_alpha   25.247
_cell_angle_beta   25.247
_cell_angle_gamma   25.247
_symmetry_Int_Tables_number   1
_cell_volume   273.215
_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  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.631  0.631  0.631  1.0
  B  B5  1  0.869  0.869  0.869  1.0
  B  B6  1  0.369  0.369  0.369  1.0
  B  B7  1  0.131  0.131  0.131  1.0
  O  O8  1  0.337  0.832  0.222  1.0
  O  O9  1  0.332  0.837  0.722  1.0
  O  O10  1  0.163  0.278  0.668  1.0
  O  O11  1  0.722  0.332  0.837  1.0
  O  O12  1  0.663  0.168  0.778  1.0
  O  O13  1  0.278  0.668  0.163  1.0
  O  O14  1  0.668  0.163  0.278  1.0
  O  O15  1  0.832  0.222  0.337  1.0
  O  O16  1  0.168  0.778  0.663  1.0
  O  O17  1  0.778  0.663  0.168  1.0
  O  O18  1  0.222  0.337  0.832  1.0
  O  O19  1  0.837  0.722  0.332  1.0
[/CIF]
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