The material structure described by Ba3BPO7 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba3BPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.600
_cell_length_c   14.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   404.683
_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  0.000  0.000  0.720  1.0
  Ba  Ba1  1  0.333  0.667  0.383  1.0
  Ba  Ba2  1  0.000  0.000  0.220  1.0
  Ba  Ba3  1  0.667  0.333  0.883  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  0.333  0.667  0.742  1.0
  B  B7  1  0.667  0.333  0.242  1.0
  P  P8  1  0.000  0.000  0.996  1.0
  P  P9  1  0.000  0.000  0.496  1.0
  O  O10  1  0.522  0.044  0.242  1.0
  O  O11  1  0.000  0.000  0.392  1.0
  O  O12  1  0.478  0.956  0.742  1.0
  O  O13  1  0.850  0.699  0.032  1.0
  O  O14  1  0.150  0.850  0.532  1.0
  O  O15  1  0.699  0.850  0.532  1.0
  O  O16  1  0.301  0.150  0.032  1.0
  O  O17  1  0.956  0.478  0.242  1.0
  O  O18  1  0.044  0.522  0.742  1.0
  O  O19  1  0.850  0.150  0.032  1.0
  O  O20  1  0.522  0.478  0.242  1.0
  O  O21  1  0.000  0.000  0.892  1.0
  O  O22  1  0.150  0.301  0.532  1.0
  O  O23  1  0.478  0.522  0.742  1.0
[/CIF]
.
The material structure described by Ba3BPO7 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba3BPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.600
_cell_length_c   14.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   404.683
_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  0.000  0.000  0.720  1.0
  Ba  Ba1  1  0.333  0.667  0.383  1.0
  Ba  Ba2  1  0.000  0.000  0.220  1.0
  Ba  Ba3  1  0.667  0.333  0.883  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  0.333  0.667  0.742  1.0
  B  B7  1  0.667  0.333  0.242  1.0
  P  P8  1  0.000  0.000  0.996  1.0
  P  P9  1  0.000  0.000  0.496  1.0
  O  O10  1  0.522  0.044  0.242  1.0
  O  O11  1  0.000  0.000  0.392  1.0
  O  O12  1  0.478  0.956  0.742  1.0
  O  O13  1  0.850  0.699  0.032  1.0
  O  O14  1  0.150  0.850  0.532  1.0
  O  O15  1  0.699  0.850  0.532  1.0
  O  O16  1  0.301  0.150  0.032  1.0
  O  O17  1  0.956  0.478  0.242  1.0
  O  O18  1  0.044  0.522  0.742  1.0
  O  O19  1  0.850  0.150  0.032  1.0
  O  O20  1  0.522  0.478  0.242  1.0
  O  O21  1  0.000  0.000  0.892  1.0
  O  O22  1  0.150  0.301  0.532  1.0
  O  O23  1  0.478  0.522  0.742  1.0
[/CIF]
.