The crystal structure described by YBO3 is Calcite-like structured and crystallizes in the orthorhombic Pnma space group. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. 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 distorted trigonal planar geometry to two equivalent Y(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Y(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.520
_cell_length_b   7.901
_cell_length_c   8.476
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.896
_symmetry_Int_Tables_number   1
_cell_volume   248.291
_cell_formula_units_Z   4
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
  Y  Y0  1  0.000  0.500  0.000  1.0
  Y  Y1  1  0.000  0.500  0.500  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  B  B4  1  0.330  0.867  0.250  1.0
  B  B5  1  0.403  0.367  0.250  1.0
  B  B6  1  0.597  0.633  0.750  1.0
  B  B7  1  0.670  0.133  0.750  1.0
  O  O8  1  0.420  0.822  0.106  1.0
  O  O9  1  0.420  0.822  0.394  1.0
  O  O10  1  0.230  0.543  0.750  1.0
  O  O11  1  0.856  0.043  0.750  1.0
  O  O12  1  0.225  0.322  0.106  1.0
  O  O13  1  0.775  0.678  0.894  1.0
  O  O14  1  0.775  0.678  0.606  1.0
  O  O15  1  0.225  0.322  0.394  1.0
  O  O16  1  0.144  0.957  0.250  1.0
  O  O17  1  0.770  0.457  0.250  1.0
  O  O18  1  0.580  0.178  0.894  1.0
  O  O19  1  0.580  0.178  0.606  1.0
[/CIF]
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The crystal structure described by YBO3 is Calcite-like structured and crystallizes in the orthorhombic Pnma space group. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. 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 distorted trigonal planar geometry to two equivalent Y(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Y(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.520
_cell_length_b   7.901
_cell_length_c   8.476
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.896
_symmetry_Int_Tables_number   1
_cell_volume   248.291
_cell_formula_units_Z   4
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
  Y  Y0  1  0.000  0.500  0.000  1.0
  Y  Y1  1  0.000  0.500  0.500  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  B  B4  1  0.330  0.867  0.250  1.0
  B  B5  1  0.403  0.367  0.250  1.0
  B  B6  1  0.597  0.633  0.750  1.0
  B  B7  1  0.670  0.133  0.750  1.0
  O  O8  1  0.420  0.822  0.106  1.0
  O  O9  1  0.420  0.822  0.394  1.0
  O  O10  1  0.230  0.543  0.750  1.0
  O  O11  1  0.856  0.043  0.750  1.0
  O  O12  1  0.225  0.322  0.106  1.0
  O  O13  1  0.775  0.678  0.894  1.0
  O  O14  1  0.775  0.678  0.606  1.0
  O  O15  1  0.225  0.322  0.394  1.0
  O  O16  1  0.144  0.957  0.250  1.0
  O  O17  1  0.770  0.457  0.250  1.0
  O  O18  1  0.580  0.178  0.894  1.0
  O  O19  1  0.580  0.178  0.606  1.0
[/CIF]
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