The structure described by NdTa2O6 crystallizes in the tetragonal P4/mmm space group. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ta(1)O6 octahedra. Ta(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_NdTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.989
_cell_length_b   3.989
_cell_length_c   7.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.828
_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
  Nd  Nd0  1  0.500  0.500  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.258  1.0
  Ta  Ta2  1  0.000  0.000  0.742  1.0
  O  O3  1  0.500  0.000  0.221  1.0
  O  O4  1  0.500  0.000  0.779  1.0
  O  O5  1  0.000  0.500  0.221  1.0
  O  O6  1  0.000  0.500  0.779  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by NdTa2O6 crystallizes in the tetragonal P4/mmm space group. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ta(1)O6 octahedra. Ta(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_NdTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.989
_cell_length_b   3.989
_cell_length_c   7.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.828
_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
  Nd  Nd0  1  0.500  0.500  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.258  1.0
  Ta  Ta2  1  0.000  0.000  0.742  1.0
  O  O3  1  0.500  0.000  0.221  1.0
  O  O4  1  0.500  0.000  0.779  1.0
  O  O5  1  0.000  0.500  0.221  1.0
  O  O6  1  0.000  0.500  0.779  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.000  0.000  0.000  1.0
[/CIF]
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