The material structure described by BaTa4O14 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to two equivalent O(3) and six equivalent O(1) atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent Ta(2)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. In the second Ta site, Ta(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ba(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 37-38°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ta(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ba(1) atom. is represented by the CIF card [CIF]
data_BaTa4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.529
_cell_length_b   7.529
_cell_length_c   7.529
_cell_angle_alpha   60.432
_cell_angle_beta   60.432
_cell_angle_gamma   60.432
_symmetry_Int_Tables_number   1
_cell_volume   304.782
_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
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  Ta  Ta2  1  0.500  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.933  0.309  0.309  1.0
  O  O6  1  0.310  0.939  0.939  1.0
  O  O7  1  0.309  0.309  0.933  1.0
  O  O8  1  0.939  0.939  0.310  1.0
  O  O9  1  0.939  0.310  0.939  1.0
  O  O10  1  0.309  0.933  0.309  1.0
  O  O11  1  0.067  0.691  0.691  1.0
  O  O12  1  0.690  0.061  0.061  1.0
  O  O13  1  0.691  0.691  0.067  1.0
  O  O14  1  0.061  0.061  0.690  1.0
  O  O15  1  0.061  0.690  0.061  1.0
  O  O16  1  0.691  0.067  0.691  1.0
  O  O17  1  0.336  0.336  0.336  1.0
  O  O18  1  0.664  0.664  0.664  1.0
[/CIF]
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The material structure described by BaTa4O14 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to two equivalent O(3) and six equivalent O(1) atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent Ta(2)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. In the second Ta site, Ta(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with two equivalent Ba(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 37-38°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ta(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ba(1) atom. is represented by the CIF card [CIF]
data_BaTa4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.529
_cell_length_b   7.529
_cell_length_c   7.529
_cell_angle_alpha   60.432
_cell_angle_beta   60.432
_cell_angle_gamma   60.432
_symmetry_Int_Tables_number   1
_cell_volume   304.782
_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
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  Ta  Ta2  1  0.500  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.933  0.309  0.309  1.0
  O  O6  1  0.310  0.939  0.939  1.0
  O  O7  1  0.309  0.309  0.933  1.0
  O  O8  1  0.939  0.939  0.310  1.0
  O  O9  1  0.939  0.310  0.939  1.0
  O  O10  1  0.309  0.933  0.309  1.0
  O  O11  1  0.067  0.691  0.691  1.0
  O  O12  1  0.690  0.061  0.061  1.0
  O  O13  1  0.691  0.691  0.067  1.0
  O  O14  1  0.061  0.061  0.690  1.0
  O  O15  1  0.061  0.690  0.061  1.0
  O  O16  1  0.691  0.067  0.691  1.0
  O  O17  1  0.336  0.336  0.336  1.0
  O  O18  1  0.664  0.664  0.664  1.0
[/CIF]
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