The compound described by LiTaNb(AgO3)2 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Ag(1) and four equivalent O(2) atoms to form distorted LiAg2O4 octahedra that share corners with four equivalent Li(1)Ag2O4 octahedra, corners with eight equivalent O(1)Nb2Ag4 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. Ta(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with four equivalent Li(1)Ag2O4 octahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded in a 5-coordinate geometry to one Li(1) and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nb(1) and four equivalent Ag(1) atoms to form distorted ONb2Ag4 octahedra that share corners with two equivalent O(1)Nb2Ag4 octahedra, corners with four equivalent Li(1)Ag2O4 octahedra, edges with two equivalent O(1)Nb2Ag4 octahedra, and faces with four equivalent O(1)Nb2Ag4 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_LiTaNb(AgO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.083
_cell_length_b   4.083
_cell_length_c   8.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.245
_symmetry_Int_Tables_number   1
_cell_volume   135.734
_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  0.000  0.750  1.0
  Ta  Ta1  1  0.500  0.500  0.750  1.0
  Nb  Nb2  1  0.500  0.500  0.250  1.0
  Ag  Ag3  1  0.000  0.000  0.058  1.0
  Ag  Ag4  1  0.000  0.000  0.442  1.0
  O  O5  1  0.500  0.000  0.250  1.0
  O  O6  1  0.500  0.000  0.750  1.0
  O  O7  1  0.500  0.500  0.996  1.0
  O  O8  1  0.500  0.500  0.504  1.0
  O  O9  1  0.000  0.500  0.250  1.0
  O  O10  1  0.000  0.500  0.750  1.0
[/CIF]
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The compound described by LiTaNb(AgO3)2 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Ag(1) and four equivalent O(2) atoms to form distorted LiAg2O4 octahedra that share corners with four equivalent Li(1)Ag2O4 octahedra, corners with eight equivalent O(1)Nb2Ag4 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. Ta(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with four equivalent Li(1)Ag2O4 octahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded in a 5-coordinate geometry to one Li(1) and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nb(1) and four equivalent Ag(1) atoms to form distorted ONb2Ag4 octahedra that share corners with two equivalent O(1)Nb2Ag4 octahedra, corners with four equivalent Li(1)Ag2O4 octahedra, edges with two equivalent O(1)Nb2Ag4 octahedra, and faces with four equivalent O(1)Nb2Ag4 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_LiTaNb(AgO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.083
_cell_length_b   4.083
_cell_length_c   8.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.245
_symmetry_Int_Tables_number   1
_cell_volume   135.734
_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  0.000  0.750  1.0
  Ta  Ta1  1  0.500  0.500  0.750  1.0
  Nb  Nb2  1  0.500  0.500  0.250  1.0
  Ag  Ag3  1  0.000  0.000  0.058  1.0
  Ag  Ag4  1  0.000  0.000  0.442  1.0
  O  O5  1  0.500  0.000  0.250  1.0
  O  O6  1  0.500  0.000  0.750  1.0
  O  O7  1  0.500  0.500  0.996  1.0
  O  O8  1  0.500  0.500  0.504  1.0
  O  O9  1  0.000  0.500  0.250  1.0
  O  O10  1  0.000  0.500  0.750  1.0
[/CIF]
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