The compound described by NdFTa2O6 crystallizes in the orthorhombic Imma space group. Nd(1) is bonded to two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms to form distorted NdO6F2 hexagonal bipyramids that share edges with two equivalent Nd(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(3) 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 Nd(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 33-43°. In the second Ta site, Ta(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with four equivalent Nd(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Ta(1), and one Ta(2) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_NdTa2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.439
_cell_length_b   7.439
_cell_length_c   7.439
_cell_angle_alpha   120.522
_cell_angle_beta   118.649
_cell_angle_gamma   90.727
_symmetry_Int_Tables_number   1
_cell_volume   292.818
_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
  Nd  Nd0  1  0.500  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.500  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  Ta  Ta4  1  0.500  0.000  0.000  1.0
  Ta  Ta5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.197  0.947  0.250  1.0
  O  O7  1  0.576  0.326  0.250  1.0
  O  O8  1  0.186  0.919  0.864  1.0
  O  O9  1  0.556  0.322  0.636  1.0
  O  O10  1  0.556  0.919  0.233  1.0
  O  O11  1  0.186  0.322  0.267  1.0
  O  O12  1  0.803  0.053  0.750  1.0
  O  O13  1  0.424  0.674  0.750  1.0
  O  O14  1  0.814  0.081  0.136  1.0
  O  O15  1  0.444  0.678  0.364  1.0
  O  O16  1  0.444  0.081  0.767  1.0
  O  O17  1  0.814  0.678  0.733  1.0
  F  F18  1  0.865  0.615  0.250  1.0
  F  F19  1  0.135  0.385  0.750  1.0
[/CIF]
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The compound described by NdFTa2O6 crystallizes in the orthorhombic Imma space group. Nd(1) is bonded to two equivalent O(2), four equivalent O(3), and two equivalent F(1) atoms to form distorted NdO6F2 hexagonal bipyramids that share edges with two equivalent Nd(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(3) 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 Nd(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 33-43°. In the second Ta site, Ta(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with four equivalent Nd(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Ta(1), and one Ta(2) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Nd(1) atoms. is represented by the CIF card [CIF]
data_NdTa2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.439
_cell_length_b   7.439
_cell_length_c   7.439
_cell_angle_alpha   120.522
_cell_angle_beta   118.649
_cell_angle_gamma   90.727
_symmetry_Int_Tables_number   1
_cell_volume   292.818
_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
  Nd  Nd0  1  0.500  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.500  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  Ta  Ta4  1  0.500  0.000  0.000  1.0
  Ta  Ta5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.197  0.947  0.250  1.0
  O  O7  1  0.576  0.326  0.250  1.0
  O  O8  1  0.186  0.919  0.864  1.0
  O  O9  1  0.556  0.322  0.636  1.0
  O  O10  1  0.556  0.919  0.233  1.0
  O  O11  1  0.186  0.322  0.267  1.0
  O  O12  1  0.803  0.053  0.750  1.0
  O  O13  1  0.424  0.674  0.750  1.0
  O  O14  1  0.814  0.081  0.136  1.0
  O  O15  1  0.444  0.678  0.364  1.0
  O  O16  1  0.444  0.081  0.767  1.0
  O  O17  1  0.814  0.678  0.733  1.0
  F  F18  1  0.865  0.615  0.250  1.0
  F  F19  1  0.135  0.385  0.750  1.0
[/CIF]
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