The structure described by BaHf(BO3)2 crystallizes in the trigonal R3c space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Hf(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 2-coordinate geometry to one Ba(1), one Hf(1), and one B(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Hf(1), and one B(2) atom. is represented by the CIF file [CIF]
data_BaHf(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.191
_cell_length_c   11.852
_cell_angle_alpha   77.349
_cell_angle_beta   77.349
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   267.615
_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
  Ba  Ba0  1  0.500  0.500  0.500  1.0
  Ba  Ba1  1  1.000  1.000  0.000  1.0
  Hf  Hf2  1  0.251  0.251  0.247  1.0
  Hf  Hf3  1  0.751  0.751  0.747  1.0
  B  B4  1  0.383  0.383  0.851  1.0
  B  B5  1  0.883  0.883  0.351  1.0
  B  B6  1  0.120  0.120  0.641  1.0
  B  B7  1  0.620  0.620  0.141  1.0
  O  O8  1  0.594  0.084  0.853  1.0
  O  O9  1  0.084  0.469  0.853  1.0
  O  O10  1  0.469  0.594  0.853  1.0
  O  O11  1  0.094  0.969  0.353  1.0
  O  O12  1  0.969  0.584  0.353  1.0
  O  O13  1  0.584  0.094  0.353  1.0
  O  O14  1  0.019  0.921  0.638  1.0
  O  O15  1  0.921  0.422  0.638  1.0
  O  O16  1  0.422  0.019  0.638  1.0
  O  O17  1  0.519  0.922  0.138  1.0
  O  O18  1  0.922  0.421  0.138  1.0
  O  O19  1  0.421  0.519  0.138  1.0
[/CIF]
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The structure described by BaHf(BO3)2 crystallizes in the trigonal R3c space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Hf(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 2-coordinate geometry to one Ba(1), one Hf(1), and one B(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Hf(1), and one B(2) atom. is represented by the CIF file [CIF]
data_BaHf(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.191
_cell_length_c   11.852
_cell_angle_alpha   77.349
_cell_angle_beta   77.349
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   267.615
_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
  Ba  Ba0  1  0.500  0.500  0.500  1.0
  Ba  Ba1  1  1.000  1.000  0.000  1.0
  Hf  Hf2  1  0.251  0.251  0.247  1.0
  Hf  Hf3  1  0.751  0.751  0.747  1.0
  B  B4  1  0.383  0.383  0.851  1.0
  B  B5  1  0.883  0.883  0.351  1.0
  B  B6  1  0.120  0.120  0.641  1.0
  B  B7  1  0.620  0.620  0.141  1.0
  O  O8  1  0.594  0.084  0.853  1.0
  O  O9  1  0.084  0.469  0.853  1.0
  O  O10  1  0.469  0.594  0.853  1.0
  O  O11  1  0.094  0.969  0.353  1.0
  O  O12  1  0.969  0.584  0.353  1.0
  O  O13  1  0.584  0.094  0.353  1.0
  O  O14  1  0.019  0.921  0.638  1.0
  O  O15  1  0.921  0.422  0.638  1.0
  O  O16  1  0.422  0.019  0.638  1.0
  O  O17  1  0.519  0.922  0.138  1.0
  O  O18  1  0.922  0.421  0.138  1.0
  O  O19  1  0.421  0.519  0.138  1.0
[/CIF]
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