The crystal structure described by KBaY(BO3)2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Y(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ba(1), one Y(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), two equivalent Ba(1), one Y(1), and one B(2) atom. is represented by the CIF card [CIF]
data_KBaY(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.474
_cell_length_b   5.474
_cell_length_c   6.832
_cell_angle_alpha   66.383
_cell_angle_beta   66.382
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   157.177
_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
  K  K0  1  0.780  0.780  0.659  1.0
  Ba  Ba1  1  0.208  0.208  0.377  1.0
  Y  Y2  1  0.002  0.002  0.994  1.0
  B  B3  1  0.413  0.413  0.760  1.0
  B  B4  1  0.590  0.590  0.230  1.0
  O  O5  1  0.707  0.266  0.761  1.0
  O  O6  1  0.266  0.266  0.761  1.0
  O  O7  1  0.266  0.707  0.761  1.0
  O  O8  1  0.296  0.736  0.232  1.0
  O  O9  1  0.736  0.736  0.232  1.0
  O  O10  1  0.736  0.296  0.232  1.0
[/CIF]
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The crystal structure described by KBaY(BO3)2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Y(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ba(1), one Y(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), two equivalent Ba(1), one Y(1), and one B(2) atom. is represented by the CIF card [CIF]
data_KBaY(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.474
_cell_length_b   5.474
_cell_length_c   6.832
_cell_angle_alpha   66.383
_cell_angle_beta   66.382
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   157.177
_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
  K  K0  1  0.780  0.780  0.659  1.0
  Ba  Ba1  1  0.208  0.208  0.377  1.0
  Y  Y2  1  0.002  0.002  0.994  1.0
  B  B3  1  0.413  0.413  0.760  1.0
  B  B4  1  0.590  0.590  0.230  1.0
  O  O5  1  0.707  0.266  0.761  1.0
  O  O6  1  0.266  0.266  0.761  1.0
  O  O7  1  0.266  0.707  0.761  1.0
  O  O8  1  0.296  0.736  0.232  1.0
  O  O9  1  0.736  0.736  0.232  1.0
  O  O10  1  0.736  0.296  0.232  1.0
[/CIF]
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