The structure described by BaNb2O6 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(2) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Nb2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_BaNb2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.979
_cell_length_b   6.235
_cell_length_c   10.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.159
_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  0.312  0.750  1.0
  Ba  Ba1  1  0.500  0.688  0.250  1.0
  Nb  Nb2  1  0.000  0.215  0.078  1.0
  Nb  Nb3  1  0.000  0.215  0.422  1.0
  Nb  Nb4  1  0.000  0.785  0.578  1.0
  Nb  Nb5  1  0.000  0.785  0.922  1.0
  O  O6  1  0.500  0.221  0.413  1.0
  O  O7  1  0.000  0.895  0.393  1.0
  O  O8  1  0.000  0.895  0.107  1.0
  O  O9  1  0.500  0.221  0.087  1.0
  O  O10  1  0.000  0.105  0.607  1.0
  O  O11  1  0.500  0.779  0.587  1.0
  O  O12  1  0.500  0.779  0.913  1.0
  O  O13  1  0.000  0.344  0.250  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.000  0.105  0.893  1.0
  O  O16  1  0.000  0.656  0.750  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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The structure described by BaNb2O6 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(2) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Nb2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_BaNb2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.979
_cell_length_b   6.235
_cell_length_c   10.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.159
_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  0.312  0.750  1.0
  Ba  Ba1  1  0.500  0.688  0.250  1.0
  Nb  Nb2  1  0.000  0.215  0.078  1.0
  Nb  Nb3  1  0.000  0.215  0.422  1.0
  Nb  Nb4  1  0.000  0.785  0.578  1.0
  Nb  Nb5  1  0.000  0.785  0.922  1.0
  O  O6  1  0.500  0.221  0.413  1.0
  O  O7  1  0.000  0.895  0.393  1.0
  O  O8  1  0.000  0.895  0.107  1.0
  O  O9  1  0.500  0.221  0.087  1.0
  O  O10  1  0.000  0.105  0.607  1.0
  O  O11  1  0.500  0.779  0.587  1.0
  O  O12  1  0.500  0.779  0.913  1.0
  O  O13  1  0.000  0.344  0.250  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.000  0.105  0.893  1.0
  O  O16  1  0.000  0.656  0.750  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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