The crystal structure described by BaNb4O14 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Ba(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   7.602
_cell_angle_alpha   60.105
_cell_angle_beta   60.105
_cell_angle_gamma   60.105
_symmetry_Int_Tables_number   1
_cell_volume   311.407
_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  0.500  0.500  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.342  0.342  0.342  1.0
  O  O6  1  0.658  0.658  0.658  1.0
  O  O7  1  0.932  0.310  0.310  1.0
  O  O8  1  0.309  0.941  0.941  1.0
  O  O9  1  0.310  0.310  0.932  1.0
  O  O10  1  0.941  0.941  0.309  1.0
  O  O11  1  0.941  0.309  0.941  1.0
  O  O12  1  0.310  0.932  0.310  1.0
  O  O13  1  0.068  0.690  0.690  1.0
  O  O14  1  0.691  0.059  0.059  1.0
  O  O15  1  0.690  0.690  0.068  1.0
  O  O16  1  0.059  0.059  0.691  1.0
  O  O17  1  0.059  0.691  0.059  1.0
  O  O18  1  0.690  0.068  0.690  1.0
[/CIF]
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The crystal structure described by BaNb4O14 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Ba(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   7.602
_cell_angle_alpha   60.105
_cell_angle_beta   60.105
_cell_angle_gamma   60.105
_symmetry_Int_Tables_number   1
_cell_volume   311.407
_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  0.500  0.500  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.342  0.342  0.342  1.0
  O  O6  1  0.658  0.658  0.658  1.0
  O  O7  1  0.932  0.310  0.310  1.0
  O  O8  1  0.309  0.941  0.941  1.0
  O  O9  1  0.310  0.310  0.932  1.0
  O  O10  1  0.941  0.941  0.309  1.0
  O  O11  1  0.941  0.309  0.941  1.0
  O  O12  1  0.310  0.932  0.310  1.0
  O  O13  1  0.068  0.690  0.690  1.0
  O  O14  1  0.691  0.059  0.059  1.0
  O  O15  1  0.690  0.690  0.068  1.0
  O  O16  1  0.059  0.059  0.691  1.0
  O  O17  1  0.059  0.691  0.059  1.0
  O  O18  1  0.690  0.068  0.690  1.0
[/CIF]
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