The crystal structure described by Ba3BPO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to two equivalent P(1) and six equivalent O(1) atoms to form distorted corner-sharing BaP2O6 hexagonal bipyramids. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a body-centered cubic geometry to two equivalent Ba(2) and six equivalent Ba(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba3BPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.575
_cell_length_b   5.575
_cell_length_c   13.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   369.002
_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  0.333  0.667  0.402  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  Ba  Ba2  1  0.000  0.000  0.750  1.0
  Ba  Ba3  1  0.667  0.333  0.902  1.0
  Ba  Ba4  1  0.667  0.333  0.598  1.0
  Ba  Ba5  1  0.333  0.667  0.098  1.0
  B  B6  1  0.667  0.333  0.250  1.0
  B  B7  1  0.333  0.667  0.750  1.0
  P  P8  1  0.000  0.000  0.000  1.0
  P  P9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.478  0.956  0.750  1.0
  O  O11  1  0.522  0.478  0.250  1.0
  O  O12  1  0.522  0.044  0.250  1.0
  O  O13  1  0.044  0.522  0.750  1.0
  O  O14  1  0.478  0.522  0.750  1.0
  O  O15  1  0.956  0.478  0.250  1.0
[/CIF]
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The crystal structure described by Ba3BPO3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to two equivalent P(1) and six equivalent O(1) atoms to form distorted corner-sharing BaP2O6 hexagonal bipyramids. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a body-centered cubic geometry to two equivalent Ba(2) and six equivalent Ba(1) atoms. O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba3BPO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.575
_cell_length_b   5.575
_cell_length_c   13.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   369.002
_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  0.333  0.667  0.402  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  Ba  Ba2  1  0.000  0.000  0.750  1.0
  Ba  Ba3  1  0.667  0.333  0.902  1.0
  Ba  Ba4  1  0.667  0.333  0.598  1.0
  Ba  Ba5  1  0.333  0.667  0.098  1.0
  B  B6  1  0.667  0.333  0.250  1.0
  B  B7  1  0.333  0.667  0.750  1.0
  P  P8  1  0.000  0.000  0.000  1.0
  P  P9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.478  0.956  0.750  1.0
  O  O11  1  0.522  0.478  0.250  1.0
  O  O12  1  0.522  0.044  0.250  1.0
  O  O13  1  0.044  0.522  0.750  1.0
  O  O14  1  0.478  0.522  0.750  1.0
  O  O15  1  0.956  0.478  0.250  1.0
[/CIF]
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