The material structure described by TlBO2 crystallizes in the tetragonal P4_1 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Tl(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Tl(2) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tl(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tl(1), two equivalent Tl(2), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlBO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.389
_cell_length_b   7.389
_cell_length_c   9.393
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.829
_cell_formula_units_Z   8
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
  Tl  Tl0  1  0.741  0.976  0.907  1.0
  Tl  Tl1  1  0.024  0.741  0.157  1.0
  Tl  Tl2  1  0.976  0.259  0.657  1.0
  Tl  Tl3  1  0.259  0.024  0.407  1.0
  Tl  Tl4  1  0.734  0.734  0.496  1.0
  Tl  Tl5  1  0.266  0.734  0.746  1.0
  Tl  Tl6  1  0.734  0.266  0.246  1.0
  Tl  Tl7  1  0.266  0.266  0.996  1.0
  B  B8  1  0.547  0.595  0.020  1.0
  B  B9  1  0.405  0.547  0.270  1.0
  B  B10  1  0.595  0.453  0.770  1.0
  B  B11  1  0.453  0.405  0.520  1.0
  B  B12  1  0.865  0.541  0.920  1.0
  B  B13  1  0.459  0.865  0.170  1.0
  B  B14  1  0.541  0.135  0.670  1.0
  B  B15  1  0.135  0.459  0.420  1.0
  O  O16  1  0.210  0.500  0.288  1.0
  O  O17  1  0.500  0.210  0.538  1.0
  O  O18  1  0.500  0.790  0.038  1.0
  O  O19  1  0.790  0.500  0.788  1.0
  O  O20  1  0.515  0.461  0.380  1.0
  O  O21  1  0.539  0.515  0.630  1.0
  O  O22  1  0.461  0.485  0.130  1.0
  O  O23  1  0.485  0.539  0.880  1.0
  O  O24  1  0.253  0.425  0.533  1.0
  O  O25  1  0.575  0.253  0.783  1.0
  O  O26  1  0.425  0.747  0.283  1.0
  O  O27  1  0.747  0.575  0.033  1.0
  O  O28  1  0.956  0.446  0.442  1.0
  O  O29  1  0.554  0.956  0.692  1.0
  O  O30  1  0.446  0.044  0.192  1.0
  O  O31  1  0.044  0.554  0.942  1.0
[/CIF]
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The material structure described by TlBO2 crystallizes in the tetragonal P4_1 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Tl(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Tl(2) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tl(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tl(1), two equivalent Tl(2), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlBO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.389
_cell_length_b   7.389
_cell_length_c   9.393
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.829
_cell_formula_units_Z   8
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
  Tl  Tl0  1  0.741  0.976  0.907  1.0
  Tl  Tl1  1  0.024  0.741  0.157  1.0
  Tl  Tl2  1  0.976  0.259  0.657  1.0
  Tl  Tl3  1  0.259  0.024  0.407  1.0
  Tl  Tl4  1  0.734  0.734  0.496  1.0
  Tl  Tl5  1  0.266  0.734  0.746  1.0
  Tl  Tl6  1  0.734  0.266  0.246  1.0
  Tl  Tl7  1  0.266  0.266  0.996  1.0
  B  B8  1  0.547  0.595  0.020  1.0
  B  B9  1  0.405  0.547  0.270  1.0
  B  B10  1  0.595  0.453  0.770  1.0
  B  B11  1  0.453  0.405  0.520  1.0
  B  B12  1  0.865  0.541  0.920  1.0
  B  B13  1  0.459  0.865  0.170  1.0
  B  B14  1  0.541  0.135  0.670  1.0
  B  B15  1  0.135  0.459  0.420  1.0
  O  O16  1  0.210  0.500  0.288  1.0
  O  O17  1  0.500  0.210  0.538  1.0
  O  O18  1  0.500  0.790  0.038  1.0
  O  O19  1  0.790  0.500  0.788  1.0
  O  O20  1  0.515  0.461  0.380  1.0
  O  O21  1  0.539  0.515  0.630  1.0
  O  O22  1  0.461  0.485  0.130  1.0
  O  O23  1  0.485  0.539  0.880  1.0
  O  O24  1  0.253  0.425  0.533  1.0
  O  O25  1  0.575  0.253  0.783  1.0
  O  O26  1  0.425  0.747  0.283  1.0
  O  O27  1  0.747  0.575  0.033  1.0
  O  O28  1  0.956  0.446  0.442  1.0
  O  O29  1  0.554  0.956  0.692  1.0
  O  O30  1  0.446  0.044  0.192  1.0
  O  O31  1  0.044  0.554  0.942  1.0
[/CIF]
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