The material described by BaNb2O6 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-47°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 28-47°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Nb(2) atoms. In the third O site, O(7) is bonded to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OBa2Nb2 tetrahedra. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Nb(1), and one Nb(2) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom. In the sixth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_BaNb2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   10.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.095
_symmetry_Int_Tables_number   1
_cell_volume   507.131
_cell_formula_units_Z   4
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  0.427  0.573  0.750  1.0
  Ba  Ba1  1  0.130  0.870  0.250  1.0
  Ba  Ba2  1  0.573  0.427  0.250  1.0
  Ba  Ba3  1  0.870  0.130  0.750  1.0
  Nb  Nb4  1  0.411  0.125  0.923  1.0
  Nb  Nb5  1  0.875  0.589  0.577  1.0
  Nb  Nb6  1  0.589  0.875  0.423  1.0
  Nb  Nb7  1  0.633  0.909  0.072  1.0
  Nb  Nb8  1  0.125  0.411  0.077  1.0
  Nb  Nb9  1  0.091  0.367  0.428  1.0
  Nb  Nb10  1  0.367  0.091  0.572  1.0
  Nb  Nb11  1  0.909  0.633  0.928  1.0
  O  O12  1  0.880  0.119  0.466  1.0
  O  O13  1  0.919  0.518  0.109  1.0
  O  O14  1  0.119  0.880  0.534  1.0
  O  O15  1  0.341  0.661  0.384  1.0
  O  O16  1  0.881  0.120  0.034  1.0
  O  O17  1  0.661  0.341  0.616  1.0
  O  O18  1  0.659  0.339  0.884  1.0
  O  O19  1  0.305  0.305  0.000  1.0
  O  O20  1  0.707  0.866  0.250  1.0
  O  O21  1  0.339  0.659  0.116  1.0
  O  O22  1  0.081  0.482  0.609  1.0
  O  O23  1  0.312  0.312  0.500  1.0
  O  O24  1  0.482  0.081  0.391  1.0
  O  O25  1  0.866  0.707  0.750  1.0
  O  O26  1  0.518  0.919  0.891  1.0
  O  O27  1  0.695  0.695  0.500  1.0
  O  O28  1  0.079  0.485  0.892  1.0
  O  O29  1  0.921  0.515  0.392  1.0
  O  O30  1  0.485  0.079  0.108  1.0
  O  O31  1  0.120  0.881  0.966  1.0
  O  O32  1  0.134  0.293  0.250  1.0
  O  O33  1  0.688  0.688  0.000  1.0
  O  O34  1  0.515  0.921  0.608  1.0
  O  O35  1  0.293  0.134  0.750  1.0
[/CIF]
.
The material described by BaNb2O6 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-47°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 28-47°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Nb(2) atoms. In the third O site, O(7) is bonded to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OBa2Nb2 tetrahedra. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Nb(1), and one Nb(2) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom. In the sixth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(2) atom. In the seventh O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_BaNb2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   10.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.095
_symmetry_Int_Tables_number   1
_cell_volume   507.131
_cell_formula_units_Z   4
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  0.427  0.573  0.750  1.0
  Ba  Ba1  1  0.130  0.870  0.250  1.0
  Ba  Ba2  1  0.573  0.427  0.250  1.0
  Ba  Ba3  1  0.870  0.130  0.750  1.0
  Nb  Nb4  1  0.411  0.125  0.923  1.0
  Nb  Nb5  1  0.875  0.589  0.577  1.0
  Nb  Nb6  1  0.589  0.875  0.423  1.0
  Nb  Nb7  1  0.633  0.909  0.072  1.0
  Nb  Nb8  1  0.125  0.411  0.077  1.0
  Nb  Nb9  1  0.091  0.367  0.428  1.0
  Nb  Nb10  1  0.367  0.091  0.572  1.0
  Nb  Nb11  1  0.909  0.633  0.928  1.0
  O  O12  1  0.880  0.119  0.466  1.0
  O  O13  1  0.919  0.518  0.109  1.0
  O  O14  1  0.119  0.880  0.534  1.0
  O  O15  1  0.341  0.661  0.384  1.0
  O  O16  1  0.881  0.120  0.034  1.0
  O  O17  1  0.661  0.341  0.616  1.0
  O  O18  1  0.659  0.339  0.884  1.0
  O  O19  1  0.305  0.305  0.000  1.0
  O  O20  1  0.707  0.866  0.250  1.0
  O  O21  1  0.339  0.659  0.116  1.0
  O  O22  1  0.081  0.482  0.609  1.0
  O  O23  1  0.312  0.312  0.500  1.0
  O  O24  1  0.482  0.081  0.391  1.0
  O  O25  1  0.866  0.707  0.750  1.0
  O  O26  1  0.518  0.919  0.891  1.0
  O  O27  1  0.695  0.695  0.500  1.0
  O  O28  1  0.079  0.485  0.892  1.0
  O  O29  1  0.921  0.515  0.392  1.0
  O  O30  1  0.485  0.079  0.108  1.0
  O  O31  1  0.120  0.881  0.966  1.0
  O  O32  1  0.134  0.293  0.250  1.0
  O  O33  1  0.688  0.688  0.000  1.0
  O  O34  1  0.515  0.921  0.608  1.0
  O  O35  1  0.293  0.134  0.750  1.0
[/CIF]
.