The crystal structure described by (BaNb6O16)2O2 crystallizes in the orthorhombic Immm space group. The structure consists of two water atoms inside a BaNb6O16 framework. In the BaNb6O16 framework, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb6O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.701
_cell_length_b   11.701
_cell_length_c   11.701
_cell_angle_alpha   160.998
_cell_angle_beta   135.538
_cell_angle_gamma   48.759
_symmetry_Int_Tables_number   1
_cell_volume   364.523
_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
  Nb  Nb1  1  0.180  0.373  0.807  1.0
  Nb  Nb2  1  0.434  0.627  0.807  1.0
  Nb  Nb3  1  0.566  0.373  0.193  1.0
  Nb  Nb4  1  0.820  0.627  0.193  1.0
  Nb  Nb5  1  0.740  0.240  0.500  1.0
  Nb  Nb6  1  0.260  0.760  0.500  1.0
  O  O7  1  0.186  0.848  0.338  1.0
  O  O8  1  0.489  0.152  0.338  1.0
  O  O9  1  0.511  0.848  0.662  1.0
  O  O10  1  0.814  0.152  0.662  1.0
  O  O11  1  0.099  0.433  0.666  1.0
  O  O12  1  0.233  0.567  0.666  1.0
  O  O13  1  0.767  0.433  0.334  1.0
  O  O14  1  0.901  0.567  0.334  1.0
  O  O15  1  0.954  0.295  0.659  1.0
  O  O16  1  0.364  0.705  0.659  1.0
  O  O17  1  0.636  0.295  0.341  1.0
  O  O18  1  0.046  0.705  0.341  1.0
  O  O19  1  0.288  0.288  0.000  1.0
  O  O20  1  0.712  0.712  0.000  1.0
  O  O21  1  0.418  0.418  0.000  1.0
  O  O22  1  0.582  0.582  0.000  1.0
  O  O23  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by (BaNb6O16)2O2 crystallizes in the orthorhombic Immm space group. The structure consists of two water atoms inside a BaNb6O16 framework. In the BaNb6O16 framework, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb6O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.701
_cell_length_b   11.701
_cell_length_c   11.701
_cell_angle_alpha   160.998
_cell_angle_beta   135.538
_cell_angle_gamma   48.759
_symmetry_Int_Tables_number   1
_cell_volume   364.523
_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
  Nb  Nb1  1  0.180  0.373  0.807  1.0
  Nb  Nb2  1  0.434  0.627  0.807  1.0
  Nb  Nb3  1  0.566  0.373  0.193  1.0
  Nb  Nb4  1  0.820  0.627  0.193  1.0
  Nb  Nb5  1  0.740  0.240  0.500  1.0
  Nb  Nb6  1  0.260  0.760  0.500  1.0
  O  O7  1  0.186  0.848  0.338  1.0
  O  O8  1  0.489  0.152  0.338  1.0
  O  O9  1  0.511  0.848  0.662  1.0
  O  O10  1  0.814  0.152  0.662  1.0
  O  O11  1  0.099  0.433  0.666  1.0
  O  O12  1  0.233  0.567  0.666  1.0
  O  O13  1  0.767  0.433  0.334  1.0
  O  O14  1  0.901  0.567  0.334  1.0
  O  O15  1  0.954  0.295  0.659  1.0
  O  O16  1  0.364  0.705  0.659  1.0
  O  O17  1  0.636  0.295  0.341  1.0
  O  O18  1  0.046  0.705  0.341  1.0
  O  O19  1  0.288  0.288  0.000  1.0
  O  O20  1  0.712  0.712  0.000  1.0
  O  O21  1  0.418  0.418  0.000  1.0
  O  O22  1  0.582  0.582  0.000  1.0
  O  O23  1  0.500  0.000  0.500  1.0
[/CIF]
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