The material described by KNaGdTaO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Na(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Ta(1)O5 trigonal bipyramids. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Ta(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted TaO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(1), and one Ta(1) atom to form distorted OK4NaTa octahedra that share corners with four equivalent O(1)K4NaTa octahedra, corners with eight equivalent O(2)NaGd2Ta tetrahedra, and edges with four equivalent O(1)K4NaTa octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to one Na(1), two equivalent Gd(1), and one Ta(1) atom to form distorted ONaGd2Ta tetrahedra that share corners with two equivalent O(1)K4NaTa octahedra, corners with ten equivalent O(2)NaGd2Ta tetrahedra, and edges with five equivalent O(2)NaGd2Ta tetrahedra. The corner-sharing octahedral tilt angles range from 71-72°. is represented by the CIF file [CIF]
data_KNaGdTaO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   5.665
_cell_length_c   8.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   263.332
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.500  0.242  1.0
  Na  Na3  1  0.500  0.000  0.758  1.0
  Gd  Gd4  1  0.000  0.000  0.500  1.0
  Gd  Gd5  1  0.500  0.500  0.500  1.0
  Ta  Ta6  1  0.500  0.000  0.260  1.0
  Ta  Ta7  1  0.000  0.500  0.740  1.0
  O  O8  1  0.500  0.000  0.035  1.0
  O  O9  1  0.267  0.767  0.332  1.0
  O  O10  1  0.733  0.767  0.332  1.0
  O  O11  1  0.267  0.233  0.332  1.0
  O  O12  1  0.733  0.233  0.332  1.0
  O  O13  1  0.767  0.267  0.668  1.0
  O  O14  1  0.233  0.267  0.668  1.0
  O  O15  1  0.767  0.733  0.668  1.0
  O  O16  1  0.233  0.733  0.668  1.0
  O  O17  1  0.000  0.500  0.965  1.0
[/CIF]
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The material described by KNaGdTaO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Na(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Ta(1)O5 trigonal bipyramids. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Ta(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted TaO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(1), and one Ta(1) atom to form distorted OK4NaTa octahedra that share corners with four equivalent O(1)K4NaTa octahedra, corners with eight equivalent O(2)NaGd2Ta tetrahedra, and edges with four equivalent O(1)K4NaTa octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to one Na(1), two equivalent Gd(1), and one Ta(1) atom to form distorted ONaGd2Ta tetrahedra that share corners with two equivalent O(1)K4NaTa octahedra, corners with ten equivalent O(2)NaGd2Ta tetrahedra, and edges with five equivalent O(2)NaGd2Ta tetrahedra. The corner-sharing octahedral tilt angles range from 71-72°. is represented by the CIF file [CIF]
data_KNaGdTaO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   5.665
_cell_length_c   8.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   263.332
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.000  0.500  0.242  1.0
  Na  Na3  1  0.500  0.000  0.758  1.0
  Gd  Gd4  1  0.000  0.000  0.500  1.0
  Gd  Gd5  1  0.500  0.500  0.500  1.0
  Ta  Ta6  1  0.500  0.000  0.260  1.0
  Ta  Ta7  1  0.000  0.500  0.740  1.0
  O  O8  1  0.500  0.000  0.035  1.0
  O  O9  1  0.267  0.767  0.332  1.0
  O  O10  1  0.733  0.767  0.332  1.0
  O  O11  1  0.267  0.233  0.332  1.0
  O  O12  1  0.733  0.233  0.332  1.0
  O  O13  1  0.767  0.267  0.668  1.0
  O  O14  1  0.233  0.267  0.668  1.0
  O  O15  1  0.767  0.733  0.668  1.0
  O  O16  1  0.233  0.733  0.668  1.0
  O  O17  1  0.000  0.500  0.965  1.0
[/CIF]
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