The material structure described by KNaNdNbO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Na(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Nb(1)O5 trigonal bipyramids. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Nb(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted NbO5 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 one Na(1), two equivalent Nd(1), and one Nb(1) atom to form distorted ONaNd2Nb tetrahedra that share corners with two equivalent O(2)K4NaNb octahedra, corners with ten equivalent O(1)NaNd2Nb tetrahedra, and edges with five equivalent O(1)NaNd2Nb tetrahedra. The corner-sharing octahedral tilt angles are 72°. In the second O site, O(2) is bonded to four equivalent K(1), one Na(1), and one Nb(1) atom to form distorted OK4NaNb octahedra that share corners with four equivalent O(2)K4NaNb octahedra, corners with eight equivalent O(1)NaNd2Nb tetrahedra, and edges with four equivalent O(2)K4NaNb octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNaNdNbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.743
_cell_length_c   8.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.627
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.500  0.000  0.758  1.0
  Na  Na3  1  0.000  0.500  0.242  1.0
  Nd  Nd4  1  0.500  0.500  0.500  1.0
  Nd  Nd5  1  0.000  0.000  0.500  1.0
  Nb  Nb6  1  0.500  0.000  0.256  1.0
  Nb  Nb7  1  0.000  0.500  0.744  1.0
  O  O8  1  0.232  0.732  0.672  1.0
  O  O9  1  0.768  0.268  0.672  1.0
  O  O10  1  0.000  0.500  0.969  1.0
  O  O11  1  0.732  0.768  0.328  1.0
  O  O12  1  0.732  0.232  0.328  1.0
  O  O13  1  0.500  0.000  0.031  1.0
  O  O14  1  0.768  0.732  0.672  1.0
  O  O15  1  0.232  0.268  0.672  1.0
  O  O16  1  0.268  0.768  0.328  1.0
  O  O17  1  0.268  0.232  0.328  1.0
[/CIF]
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The material structure described by KNaNdNbO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Na(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Nb(1)O5 trigonal bipyramids. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Nb(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted NbO5 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 one Na(1), two equivalent Nd(1), and one Nb(1) atom to form distorted ONaNd2Nb tetrahedra that share corners with two equivalent O(2)K4NaNb octahedra, corners with ten equivalent O(1)NaNd2Nb tetrahedra, and edges with five equivalent O(1)NaNd2Nb tetrahedra. The corner-sharing octahedral tilt angles are 72°. In the second O site, O(2) is bonded to four equivalent K(1), one Na(1), and one Nb(1) atom to form distorted OK4NaNb octahedra that share corners with four equivalent O(2)K4NaNb octahedra, corners with eight equivalent O(1)NaNd2Nb tetrahedra, and edges with four equivalent O(2)K4NaNb octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNaNdNbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.743
_cell_length_c   8.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.627
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.500  0.000  0.758  1.0
  Na  Na3  1  0.000  0.500  0.242  1.0
  Nd  Nd4  1  0.500  0.500  0.500  1.0
  Nd  Nd5  1  0.000  0.000  0.500  1.0
  Nb  Nb6  1  0.500  0.000  0.256  1.0
  Nb  Nb7  1  0.000  0.500  0.744  1.0
  O  O8  1  0.232  0.732  0.672  1.0
  O  O9  1  0.768  0.268  0.672  1.0
  O  O10  1  0.000  0.500  0.969  1.0
  O  O11  1  0.732  0.768  0.328  1.0
  O  O12  1  0.732  0.232  0.328  1.0
  O  O13  1  0.500  0.000  0.031  1.0
  O  O14  1  0.768  0.732  0.672  1.0
  O  O15  1  0.232  0.268  0.672  1.0
  O  O16  1  0.268  0.768  0.328  1.0
  O  O17  1  0.268  0.232  0.328  1.0
[/CIF]
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