The material described by Ba3Nb2O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2) and nine equivalent O(1) atoms. Nb(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Ba(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba3Nb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.003
_cell_length_b   8.003
_cell_length_c   8.003
_cell_angle_alpha   44.753
_cell_angle_beta   44.753
_cell_angle_gamma   44.753
_symmetry_Int_Tables_number   1
_cell_volume   231.100
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.800  0.800  0.800  1.0
  Ba  Ba2  1  0.200  0.200  0.200  1.0
  Nb  Nb3  1  0.406  0.406  0.406  1.0
  Nb  Nb4  1  0.594  0.594  0.594  1.0
  O  O5  1  0.268  0.268  0.769  1.0
  O  O6  1  0.769  0.268  0.268  1.0
  O  O7  1  0.268  0.769  0.268  1.0
  O  O8  1  0.732  0.732  0.231  1.0
  O  O9  1  0.231  0.732  0.732  1.0
  O  O10  1  0.732  0.231  0.732  1.0
  O  O11  1  0.320  0.320  0.320  1.0
  O  O12  1  0.680  0.680  0.680  1.0
[/CIF]
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The material described by Ba3Nb2O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2) and nine equivalent O(1) atoms. Nb(1) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Ba(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba3Nb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.003
_cell_length_b   8.003
_cell_length_c   8.003
_cell_angle_alpha   44.753
_cell_angle_beta   44.753
_cell_angle_gamma   44.753
_symmetry_Int_Tables_number   1
_cell_volume   231.100
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.800  0.800  0.800  1.0
  Ba  Ba2  1  0.200  0.200  0.200  1.0
  Nb  Nb3  1  0.406  0.406  0.406  1.0
  Nb  Nb4  1  0.594  0.594  0.594  1.0
  O  O5  1  0.268  0.268  0.769  1.0
  O  O6  1  0.769  0.268  0.268  1.0
  O  O7  1  0.268  0.769  0.268  1.0
  O  O8  1  0.732  0.732  0.231  1.0
  O  O9  1  0.231  0.732  0.732  1.0
  O  O10  1  0.732  0.231  0.732  1.0
  O  O11  1  0.320  0.320  0.320  1.0
  O  O12  1  0.680  0.680  0.680  1.0
[/CIF]
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