The compound described by K2NaTlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Na(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with five equivalent Tl(1)O4 tetrahedra and  an edgeedge with one Na(1)O4 tetrahedra. Tl(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted TlO4 tetrahedra that share corners with five equivalent Na(1)O4 tetrahedra and  an edgeedge with one Tl(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent K(2), one Na(1), and one Tl(1) atom to form distorted corner-sharing OK4NaTl octahedra. The corner-sharing octahedral tilt angles range from 65-68°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), two equivalent Na(1), and one Tl(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Na(1), and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_K2NaTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.026
_cell_length_b   6.521
_cell_length_c   12.117
_cell_angle_alpha   84.755
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.899
_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
  K  K0  1  0.166  0.579  0.853  1.0
  K  K1  1  0.640  0.930  0.142  1.0
  K  K2  1  0.140  0.070  0.358  1.0
  K  K3  1  0.334  0.579  0.353  1.0
  K  K4  1  0.666  0.421  0.647  1.0
  K  K5  1  0.360  0.070  0.858  1.0
  K  K6  1  0.834  0.421  0.147  1.0
  K  K7  1  0.860  0.930  0.642  1.0
  Na  Na8  1  0.125  0.359  0.587  1.0
  Na  Na9  1  0.875  0.641  0.413  1.0
  Na  Na10  1  0.625  0.641  0.913  1.0
  Na  Na11  1  0.375  0.359  0.087  1.0
  Tl  Tl12  1  0.626  0.148  0.409  1.0
  Tl  Tl13  1  0.874  0.148  0.909  1.0
  Tl  Tl14  1  0.126  0.852  0.091  1.0
  Tl  Tl15  1  0.374  0.852  0.591  1.0
  O  O16  1  0.493  0.245  0.255  1.0
  O  O17  1  0.118  0.716  0.535  1.0
  O  O18  1  0.382  0.716  0.035  1.0
  O  O19  1  0.618  0.284  0.965  1.0
  O  O20  1  0.900  0.806  0.958  1.0
  O  O21  1  0.100  0.194  0.042  1.0
  O  O22  1  0.400  0.194  0.542  1.0
  O  O23  1  0.007  0.245  0.755  1.0
  O  O24  1  0.507  0.755  0.745  1.0
  O  O25  1  0.993  0.755  0.245  1.0
  O  O26  1  0.882  0.284  0.465  1.0
  O  O27  1  0.600  0.806  0.458  1.0
[/CIF]
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The compound described by K2NaTlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Na(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with five equivalent Tl(1)O4 tetrahedra and  an edgeedge with one Na(1)O4 tetrahedra. Tl(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted TlO4 tetrahedra that share corners with five equivalent Na(1)O4 tetrahedra and  an edgeedge with one Tl(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent K(2), one Na(1), and one Tl(1) atom to form distorted corner-sharing OK4NaTl octahedra. The corner-sharing octahedral tilt angles range from 65-68°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), two equivalent Na(1), and one Tl(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Na(1), and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_K2NaTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.026
_cell_length_b   6.521
_cell_length_c   12.117
_cell_angle_alpha   84.755
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.899
_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
  K  K0  1  0.166  0.579  0.853  1.0
  K  K1  1  0.640  0.930  0.142  1.0
  K  K2  1  0.140  0.070  0.358  1.0
  K  K3  1  0.334  0.579  0.353  1.0
  K  K4  1  0.666  0.421  0.647  1.0
  K  K5  1  0.360  0.070  0.858  1.0
  K  K6  1  0.834  0.421  0.147  1.0
  K  K7  1  0.860  0.930  0.642  1.0
  Na  Na8  1  0.125  0.359  0.587  1.0
  Na  Na9  1  0.875  0.641  0.413  1.0
  Na  Na10  1  0.625  0.641  0.913  1.0
  Na  Na11  1  0.375  0.359  0.087  1.0
  Tl  Tl12  1  0.626  0.148  0.409  1.0
  Tl  Tl13  1  0.874  0.148  0.909  1.0
  Tl  Tl14  1  0.126  0.852  0.091  1.0
  Tl  Tl15  1  0.374  0.852  0.591  1.0
  O  O16  1  0.493  0.245  0.255  1.0
  O  O17  1  0.118  0.716  0.535  1.0
  O  O18  1  0.382  0.716  0.035  1.0
  O  O19  1  0.618  0.284  0.965  1.0
  O  O20  1  0.900  0.806  0.958  1.0
  O  O21  1  0.100  0.194  0.042  1.0
  O  O22  1  0.400  0.194  0.542  1.0
  O  O23  1  0.007  0.245  0.755  1.0
  O  O24  1  0.507  0.755  0.745  1.0
  O  O25  1  0.993  0.755  0.245  1.0
  O  O26  1  0.882  0.284  0.465  1.0
  O  O27  1  0.600  0.806  0.458  1.0
[/CIF]
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