The material structure described by Na3TlO2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), four equivalent Na(1), and one Tl(1) atom to form ONa5Tl octahedra that share corners with four equivalent O(2)Na4Tl2 octahedra, corners with four equivalent O(1)Na5Tl octahedra, and edges with two equivalent O(2)Na4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Tl(1) atoms to form ONa4Tl2 octahedra that share corners with four equivalent O(1)Na5Tl octahedra, edges with two equivalent O(2)Na4Tl2 octahedra, and edges with two equivalent O(1)Na5Tl octahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3TlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   6.676
_cell_length_c   11.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   406.023
_cell_formula_units_Z   4
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  0.747  0.002  0.334  1.0
  Na  Na1  1  0.247  0.502  0.166  1.0
  Na  Na2  1  0.753  0.002  0.834  1.0
  Na  Na3  1  0.253  0.998  0.666  1.0
  Na  Na4  1  0.747  0.250  0.077  1.0
  Na  Na5  1  0.247  0.750  0.423  1.0
  Na  Na6  1  0.253  0.750  0.923  1.0
  Na  Na7  1  0.753  0.250  0.577  1.0
  Na  Na8  1  0.253  0.502  0.666  1.0
  Na  Na9  1  0.753  0.498  0.834  1.0
  Na  Na10  1  0.747  0.498  0.334  1.0
  Na  Na11  1  0.247  0.998  0.166  1.0
  Tl  Tl12  1  0.742  0.750  0.591  1.0
  Tl  Tl13  1  0.242  0.250  0.909  1.0
  Tl  Tl14  1  0.258  0.250  0.409  1.0
  Tl  Tl15  1  0.758  0.750  0.091  1.0
  O  O16  1  0.491  0.750  0.758  1.0
  O  O17  1  0.991  0.250  0.742  1.0
  O  O18  1  0.509  0.250  0.242  1.0
  O  O19  1  0.009  0.750  0.258  1.0
  O  O20  1  0.500  0.500  0.500  1.0
  O  O21  1  0.000  0.500  0.000  1.0
  O  O22  1  0.500  0.000  0.500  1.0
  O  O23  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Na3TlO2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), four equivalent Na(1), and one Tl(1) atom to form ONa5Tl octahedra that share corners with four equivalent O(2)Na4Tl2 octahedra, corners with four equivalent O(1)Na5Tl octahedra, and edges with two equivalent O(2)Na4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Na(2), and two equivalent Tl(1) atoms to form ONa4Tl2 octahedra that share corners with four equivalent O(1)Na5Tl octahedra, edges with two equivalent O(2)Na4Tl2 octahedra, and edges with two equivalent O(1)Na5Tl octahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3TlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   6.676
_cell_length_c   11.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   406.023
_cell_formula_units_Z   4
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  0.747  0.002  0.334  1.0
  Na  Na1  1  0.247  0.502  0.166  1.0
  Na  Na2  1  0.753  0.002  0.834  1.0
  Na  Na3  1  0.253  0.998  0.666  1.0
  Na  Na4  1  0.747  0.250  0.077  1.0
  Na  Na5  1  0.247  0.750  0.423  1.0
  Na  Na6  1  0.253  0.750  0.923  1.0
  Na  Na7  1  0.753  0.250  0.577  1.0
  Na  Na8  1  0.253  0.502  0.666  1.0
  Na  Na9  1  0.753  0.498  0.834  1.0
  Na  Na10  1  0.747  0.498  0.334  1.0
  Na  Na11  1  0.247  0.998  0.166  1.0
  Tl  Tl12  1  0.742  0.750  0.591  1.0
  Tl  Tl13  1  0.242  0.250  0.909  1.0
  Tl  Tl14  1  0.258  0.250  0.409  1.0
  Tl  Tl15  1  0.758  0.750  0.091  1.0
  O  O16  1  0.491  0.750  0.758  1.0
  O  O17  1  0.991  0.250  0.742  1.0
  O  O18  1  0.509  0.250  0.242  1.0
  O  O19  1  0.009  0.750  0.258  1.0
  O  O20  1  0.500  0.500  0.500  1.0
  O  O21  1  0.000  0.500  0.000  1.0
  O  O22  1  0.500  0.000  0.500  1.0
  O  O23  1  0.000  0.000  0.000  1.0
[/CIF]
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