The structure described by NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. La(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLaZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   120.176
_cell_angle_beta   119.189
_cell_angle_gamma   90.553
_symmetry_Int_Tables_number   1
_cell_volume   139.339
_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  0.000  0.509  0.509  1.0
  La  La1  1  0.500  0.977  0.477  1.0
  Zr  Zr2  1  0.753  0.750  0.997  1.0
  Zr  Zr3  1  0.247  0.244  0.997  1.0
  O  O4  1  0.933  0.953  0.500  1.0
  O  O5  1  0.067  0.567  0.021  1.0
  O  O6  1  0.453  0.953  0.021  1.0
  O  O7  1  0.547  0.567  0.500  1.0
  O  O8  1  0.000  0.094  0.094  1.0
  O  O9  1  0.500  0.386  0.886  1.0
[/CIF]
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The structure described by NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. La(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one La(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLaZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   120.176
_cell_angle_beta   119.189
_cell_angle_gamma   90.553
_symmetry_Int_Tables_number   1
_cell_volume   139.339
_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  0.000  0.509  0.509  1.0
  La  La1  1  0.500  0.977  0.477  1.0
  Zr  Zr2  1  0.753  0.750  0.997  1.0
  Zr  Zr3  1  0.247  0.244  0.997  1.0
  O  O4  1  0.933  0.953  0.500  1.0
  O  O5  1  0.067  0.567  0.021  1.0
  O  O6  1  0.453  0.953  0.021  1.0
  O  O7  1  0.547  0.567  0.500  1.0
  O  O8  1  0.000  0.094  0.094  1.0
  O  O9  1  0.500  0.386  0.886  1.0
[/CIF]
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