The material described by TiBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one B(1) atom. is represented by the CIF file [CIF]
data_TiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.687
_cell_length_b   5.687
_cell_length_c   5.687
_cell_angle_alpha   48.850
_cell_angle_beta   48.850
_cell_angle_gamma   48.850
_symmetry_Int_Tables_number   1
_cell_volume   95.701
_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
  Ti  Ti0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.750  0.750  0.750  1.0
  B  B3  1  0.250  0.250  0.250  1.0
  O  O4  1  0.045  0.455  0.750  1.0
  O  O5  1  0.455  0.750  0.045  1.0
  O  O6  1  0.250  0.955  0.545  1.0
  O  O7  1  0.955  0.545  0.250  1.0
  O  O8  1  0.545  0.250  0.955  1.0
  O  O9  1  0.750  0.045  0.455  1.0
[/CIF]
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The material described by TiBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one B(1) atom. is represented by the CIF file [CIF]
data_TiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.687
_cell_length_b   5.687
_cell_length_c   5.687
_cell_angle_alpha   48.850
_cell_angle_beta   48.850
_cell_angle_gamma   48.850
_symmetry_Int_Tables_number   1
_cell_volume   95.701
_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
  Ti  Ti0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.750  0.750  0.750  1.0
  B  B3  1  0.250  0.250  0.250  1.0
  O  O4  1  0.045  0.455  0.750  1.0
  O  O5  1  0.455  0.750  0.045  1.0
  O  O6  1  0.250  0.955  0.545  1.0
  O  O7  1  0.955  0.545  0.250  1.0
  O  O8  1  0.545  0.250  0.955  1.0
  O  O9  1  0.750  0.045  0.455  1.0
[/CIF]
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