The crystal structure described by LiLaNb4O12 crystallizes in the tetragonal P4/mmm space group. The structure consists of one 7439-93-2 atom inside a LaNb4O12 framework. In the LaNb4O12 framework, La(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLaNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   8.031
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.926
_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  0.000  1.0
  La  La1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.500  0.743  1.0
  Nb  Nb3  1  0.500  0.000  0.743  1.0
  Nb  Nb4  1  0.000  0.500  0.257  1.0
  Nb  Nb5  1  0.500  0.000  0.257  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.256  0.256  0.227  1.0
  O  O8  1  0.744  0.744  0.227  1.0
  O  O9  1  0.744  0.744  0.773  1.0
  O  O10  1  0.256  0.256  0.773  1.0
  O  O11  1  0.000  0.500  0.000  1.0
  O  O12  1  0.744  0.256  0.227  1.0
  O  O13  1  0.256  0.744  0.227  1.0
  O  O14  1  0.256  0.744  0.773  1.0
  O  O15  1  0.744  0.256  0.773  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by LiLaNb4O12 crystallizes in the tetragonal P4/mmm space group. The structure consists of one 7439-93-2 atom inside a LaNb4O12 framework. In the LaNb4O12 framework, La(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLaNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   8.031
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.926
_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  0.000  1.0
  La  La1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.500  0.743  1.0
  Nb  Nb3  1  0.500  0.000  0.743  1.0
  Nb  Nb4  1  0.000  0.500  0.257  1.0
  Nb  Nb5  1  0.500  0.000  0.257  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.256  0.256  0.227  1.0
  O  O8  1  0.744  0.744  0.227  1.0
  O  O9  1  0.744  0.744  0.773  1.0
  O  O10  1  0.256  0.256  0.773  1.0
  O  O11  1  0.000  0.500  0.000  1.0
  O  O12  1  0.744  0.256  0.227  1.0
  O  O13  1  0.256  0.744  0.227  1.0
  O  O14  1  0.256  0.744  0.773  1.0
  O  O15  1  0.744  0.256  0.773  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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