The material described by BaTi(BO3)2 crystallizes in the trigonal R-3 space group. Ba(1) is bonded to six equivalent O(1) atoms to form distorted BaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. 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 Ti(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaTi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.325
_cell_length_b   6.325
_cell_length_c   6.325
_cell_angle_alpha   47.294
_cell_angle_beta   47.294
_cell_angle_gamma   47.294
_symmetry_Int_Tables_number   1
_cell_volume   125.009
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.767  0.767  0.767  1.0
  B  B3  1  0.233  0.233  0.233  1.0
  O  O4  1  0.073  0.560  0.659  1.0
  O  O5  1  0.659  0.073  0.560  1.0
  O  O6  1  0.440  0.341  0.927  1.0
  O  O7  1  0.927  0.440  0.341  1.0
  O  O8  1  0.341  0.927  0.440  1.0
  O  O9  1  0.560  0.659  0.073  1.0
[/CIF]
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The material described by BaTi(BO3)2 crystallizes in the trigonal R-3 space group. Ba(1) is bonded to six equivalent O(1) atoms to form distorted BaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. 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 Ti(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaTi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.325
_cell_length_b   6.325
_cell_length_c   6.325
_cell_angle_alpha   47.294
_cell_angle_beta   47.294
_cell_angle_gamma   47.294
_symmetry_Int_Tables_number   1
_cell_volume   125.009
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.767  0.767  0.767  1.0
  B  B3  1  0.233  0.233  0.233  1.0
  O  O4  1  0.073  0.560  0.659  1.0
  O  O5  1  0.659  0.073  0.560  1.0
  O  O6  1  0.440  0.341  0.927  1.0
  O  O7  1  0.927  0.440  0.341  1.0
  O  O8  1  0.341  0.927  0.440  1.0
  O  O9  1  0.560  0.659  0.073  1.0
[/CIF]
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