The structure described by LiYbNbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Yb(1) and four equivalent O(1) atoms. Yb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form distorted YbLi2O4 octahedra that share corners with six equivalent Yb(1)Li2O4 octahedra, corners with eight equivalent Nb(1)O6 octahedra, and edges with four equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with eight equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Yb(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OYb4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYbNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   4.635
_cell_length_c   3.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   73.665
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Yb  Yb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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The structure described by LiYbNbO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Yb(1) and four equivalent O(1) atoms. Yb(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form distorted YbLi2O4 octahedra that share corners with six equivalent Yb(1)Li2O4 octahedra, corners with eight equivalent Nb(1)O6 octahedra, and edges with four equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with eight equivalent Yb(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Yb(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OYb4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYbNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   4.635
_cell_length_c   3.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   73.665
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Yb  Yb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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