The crystal structure described by BaNb4O11 crystallizes in the hexagonal P6_322 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in an octahedral geometry to six equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1) and three equivalent Nb(2) atoms to form distorted corner-sharing OBaNb3 tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.403
_cell_length_b   6.403
_cell_length_c   12.664
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   449.676
_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  0.667  0.333  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  Nb  Nb2  1  0.333  0.667  0.250  1.0
  Nb  Nb3  1  0.667  0.333  0.750  1.0
  Nb  Nb4  1  0.354  0.354  0.500  1.0
  Nb  Nb5  1  0.646  0.000  0.500  1.0
  Nb  Nb6  1  0.000  0.646  0.500  1.0
  Nb  Nb7  1  0.646  0.646  0.000  1.0
  Nb  Nb8  1  0.354  0.000  0.000  1.0
  Nb  Nb9  1  0.000  0.354  0.000  1.0
  O  O10  1  0.333  0.667  0.966  1.0
  O  O11  1  0.667  0.333  0.034  1.0
  O  O12  1  0.667  0.333  0.466  1.0
  O  O13  1  0.333  0.667  0.534  1.0
  O  O14  1  0.757  0.757  0.500  1.0
  O  O15  1  0.243  0.000  0.500  1.0
  O  O16  1  0.000  0.243  0.500  1.0
  O  O17  1  0.243  0.243  0.000  1.0
  O  O18  1  0.757  0.000  0.000  1.0
  O  O19  1  0.000  0.757  0.000  1.0
  O  O20  1  0.364  0.929  0.152  1.0
  O  O21  1  0.071  0.435  0.152  1.0
  O  O22  1  0.565  0.636  0.152  1.0
  O  O23  1  0.929  0.364  0.848  1.0
  O  O24  1  0.435  0.071  0.848  1.0
  O  O25  1  0.636  0.565  0.848  1.0
  O  O26  1  0.636  0.071  0.652  1.0
  O  O27  1  0.929  0.565  0.652  1.0
  O  O28  1  0.435  0.364  0.652  1.0
  O  O29  1  0.071  0.636  0.348  1.0
  O  O30  1  0.565  0.929  0.348  1.0
  O  O31  1  0.364  0.435  0.348  1.0
[/CIF]
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The crystal structure described by BaNb4O11 crystallizes in the hexagonal P6_322 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in an octahedral geometry to six equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1) and three equivalent Nb(2) atoms to form distorted corner-sharing OBaNb3 tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Nb(1), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.403
_cell_length_b   6.403
_cell_length_c   12.664
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   449.676
_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  0.667  0.333  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  Nb  Nb2  1  0.333  0.667  0.250  1.0
  Nb  Nb3  1  0.667  0.333  0.750  1.0
  Nb  Nb4  1  0.354  0.354  0.500  1.0
  Nb  Nb5  1  0.646  0.000  0.500  1.0
  Nb  Nb6  1  0.000  0.646  0.500  1.0
  Nb  Nb7  1  0.646  0.646  0.000  1.0
  Nb  Nb8  1  0.354  0.000  0.000  1.0
  Nb  Nb9  1  0.000  0.354  0.000  1.0
  O  O10  1  0.333  0.667  0.966  1.0
  O  O11  1  0.667  0.333  0.034  1.0
  O  O12  1  0.667  0.333  0.466  1.0
  O  O13  1  0.333  0.667  0.534  1.0
  O  O14  1  0.757  0.757  0.500  1.0
  O  O15  1  0.243  0.000  0.500  1.0
  O  O16  1  0.000  0.243  0.500  1.0
  O  O17  1  0.243  0.243  0.000  1.0
  O  O18  1  0.757  0.000  0.000  1.0
  O  O19  1  0.000  0.757  0.000  1.0
  O  O20  1  0.364  0.929  0.152  1.0
  O  O21  1  0.071  0.435  0.152  1.0
  O  O22  1  0.565  0.636  0.152  1.0
  O  O23  1  0.929  0.364  0.848  1.0
  O  O24  1  0.435  0.071  0.848  1.0
  O  O25  1  0.636  0.565  0.848  1.0
  O  O26  1  0.636  0.071  0.652  1.0
  O  O27  1  0.929  0.565  0.652  1.0
  O  O28  1  0.435  0.364  0.652  1.0
  O  O29  1  0.071  0.636  0.348  1.0
  O  O30  1  0.565  0.929  0.348  1.0
  O  O31  1  0.364  0.435  0.348  1.0
[/CIF]
.