The material structure described by YBO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms to form YO8 hexagonal bipyramids that share corners with two equivalent Y(2)O8 hexagonal bipyramids, corners with two equivalent B(2)O4 tetrahedra, and edges with four equivalent B(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and edges with two equivalent Y(2)O8 hexagonal bipyramids. In the second B site, B(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form BO4 tetrahedra that share corners with two equivalent Y(2)O8 hexagonal bipyramids and corners with two equivalent B(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), and one B(2) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), one B(1), and one B(2) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(2) and two equivalent B(1) atoms. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), and one B(1) atom. is represented by the CIF card [CIF]
data_YBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.542
_cell_length_b   6.542
_cell_length_c   8.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.081
_symmetry_Int_Tables_number   1
_cell_volume   327.010
_cell_formula_units_Z   6
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  0.330  0.670  0.500  1.0
  Y  Y1  1  0.330  0.670  0.000  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Y  Y4  1  0.670  0.330  0.500  1.0
  Y  Y5  1  0.670  0.330  0.000  1.0
  B  B6  1  0.334  0.093  0.750  1.0
  B  B7  1  0.093  0.334  0.750  1.0
  B  B8  1  0.576  0.576  0.750  1.0
  B  B9  1  0.424  0.424  0.250  1.0
  B  B10  1  0.666  0.907  0.250  1.0
  B  B11  1  0.907  0.666  0.250  1.0
  O  O12  1  0.448  0.665  0.250  1.0
  O  O13  1  0.665  0.448  0.250  1.0
  O  O14  1  0.882  0.882  0.250  1.0
  O  O15  1  0.118  0.118  0.750  1.0
  O  O16  1  0.552  0.335  0.750  1.0
  O  O17  1  0.335  0.552  0.750  1.0
  O  O18  1  0.017  0.666  0.108  1.0
  O  O19  1  0.017  0.666  0.392  1.0
  O  O20  1  0.666  0.017  0.108  1.0
  O  O21  1  0.666  0.017  0.392  1.0
  O  O22  1  0.315  0.315  0.106  1.0
  O  O23  1  0.315  0.315  0.394  1.0
  O  O24  1  0.685  0.685  0.606  1.0
  O  O25  1  0.685  0.685  0.894  1.0
  O  O26  1  0.983  0.334  0.608  1.0
  O  O27  1  0.983  0.334  0.892  1.0
  O  O28  1  0.334  0.983  0.608  1.0
  O  O29  1  0.334  0.983  0.892  1.0
[/CIF]
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The material structure described by YBO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms to form YO8 hexagonal bipyramids that share corners with two equivalent Y(2)O8 hexagonal bipyramids, corners with two equivalent B(2)O4 tetrahedra, and edges with four equivalent B(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share  a cornercorner with one B(1)O4 tetrahedra,  a cornercorner with one B(2)O4 tetrahedra, and edges with two equivalent Y(2)O8 hexagonal bipyramids. In the second B site, B(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form BO4 tetrahedra that share corners with two equivalent Y(2)O8 hexagonal bipyramids and corners with two equivalent B(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), and one B(2) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), one B(1), and one B(2) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(2) and two equivalent B(1) atoms. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), and one B(1) atom. is represented by the CIF card [CIF]
data_YBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.542
_cell_length_b   6.542
_cell_length_c   8.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.081
_symmetry_Int_Tables_number   1
_cell_volume   327.010
_cell_formula_units_Z   6
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  0.330  0.670  0.500  1.0
  Y  Y1  1  0.330  0.670  0.000  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Y  Y4  1  0.670  0.330  0.500  1.0
  Y  Y5  1  0.670  0.330  0.000  1.0
  B  B6  1  0.334  0.093  0.750  1.0
  B  B7  1  0.093  0.334  0.750  1.0
  B  B8  1  0.576  0.576  0.750  1.0
  B  B9  1  0.424  0.424  0.250  1.0
  B  B10  1  0.666  0.907  0.250  1.0
  B  B11  1  0.907  0.666  0.250  1.0
  O  O12  1  0.448  0.665  0.250  1.0
  O  O13  1  0.665  0.448  0.250  1.0
  O  O14  1  0.882  0.882  0.250  1.0
  O  O15  1  0.118  0.118  0.750  1.0
  O  O16  1  0.552  0.335  0.750  1.0
  O  O17  1  0.335  0.552  0.750  1.0
  O  O18  1  0.017  0.666  0.108  1.0
  O  O19  1  0.017  0.666  0.392  1.0
  O  O20  1  0.666  0.017  0.108  1.0
  O  O21  1  0.666  0.017  0.392  1.0
  O  O22  1  0.315  0.315  0.106  1.0
  O  O23  1  0.315  0.315  0.394  1.0
  O  O24  1  0.685  0.685  0.606  1.0
  O  O25  1  0.685  0.685  0.894  1.0
  O  O26  1  0.983  0.334  0.608  1.0
  O  O27  1  0.983  0.334  0.892  1.0
  O  O28  1  0.334  0.983  0.608  1.0
  O  O29  1  0.334  0.983  0.892  1.0
[/CIF]
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