The structure described by NaLaNb2O7 crystallizes in the tetragonal I-4m2 space group. Na(1) is bonded to four equivalent O(3) atoms to form corner-sharing NaO4 tetrahedra. La(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Na(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaLaNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   3.931
_cell_length_c   11.184
_cell_angle_alpha   79.878
_cell_angle_beta   79.878
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.407
_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
  Na  Na0  1  0.750  0.250  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.393  0.393  0.213  1.0
  Nb  Nb3  1  0.607  0.607  0.787  1.0
  O  O4  1  0.586  0.086  0.827  1.0
  O  O5  1  0.086  0.586  0.829  1.0
  O  O6  1  0.414  0.914  0.171  1.0
  O  O7  1  0.914  0.414  0.173  1.0
  O  O8  1  0.310  0.310  0.380  1.0
  O  O9  1  0.690  0.690  0.620  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by NaLaNb2O7 crystallizes in the tetragonal I-4m2 space group. Na(1) is bonded to four equivalent O(3) atoms to form corner-sharing NaO4 tetrahedra. La(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Na(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaLaNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   3.931
_cell_length_c   11.184
_cell_angle_alpha   79.878
_cell_angle_beta   79.878
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.407
_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
  Na  Na0  1  0.750  0.250  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.393  0.393  0.213  1.0
  Nb  Nb3  1  0.607  0.607  0.787  1.0
  O  O4  1  0.586  0.086  0.827  1.0
  O  O5  1  0.086  0.586  0.829  1.0
  O  O6  1  0.414  0.914  0.171  1.0
  O  O7  1  0.914  0.414  0.173  1.0
  O  O8  1  0.310  0.310  0.380  1.0
  O  O9  1  0.690  0.690  0.620  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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