The crystal structure described by TlB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. Tl(1) is bonded in a distorted single-bond geometry to one O(2), one O(3), and two equivalent O(4) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Tl(1), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Tl(1), one B(1), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Tl(1), one B(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. is represented by the CIF card [CIF]
data_TlB3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   8.255
_cell_length_c   10.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.142
_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
  Tl  Tl0  1  0.471  0.729  0.629  1.0
  Tl  Tl1  1  0.971  0.771  0.371  1.0
  Tl  Tl2  1  0.529  0.229  0.871  1.0
  Tl  Tl3  1  0.029  0.271  0.129  1.0
  B  B4  1  0.103  0.352  0.646  1.0
  B  B5  1  0.603  0.148  0.354  1.0
  B  B6  1  0.897  0.852  0.854  1.0
  B  B7  1  0.397  0.648  0.146  1.0
  B  B8  1  0.697  0.615  0.960  1.0
  B  B9  1  0.197  0.885  0.040  1.0
  B  B10  1  0.957  0.067  0.692  1.0
  B  B11  1  0.457  0.433  0.308  1.0
  B  B12  1  0.043  0.567  0.808  1.0
  B  B13  1  0.543  0.933  0.192  1.0
  B  B14  1  0.303  0.115  0.540  1.0
  B  B15  1  0.803  0.385  0.460  1.0
  O  O16  1  0.317  0.273  0.580  1.0
  O  O17  1  0.857  0.506  0.892  1.0
  O  O18  1  0.643  0.494  0.392  1.0
  O  O19  1  0.357  0.994  0.108  1.0
  O  O20  1  0.564  0.771  0.211  1.0
  O  O21  1  0.064  0.729  0.789  1.0
  O  O22  1  0.436  0.271  0.289  1.0
  O  O23  1  0.936  0.229  0.711  1.0
  O  O24  1  0.293  0.536  0.244  1.0
  O  O25  1  0.793  0.964  0.756  1.0
  O  O26  1  0.707  0.036  0.256  1.0
  O  O27  1  0.207  0.464  0.744  1.0
  O  O28  1  0.683  0.773  0.920  1.0
  O  O29  1  0.183  0.727  0.080  1.0
  O  O30  1  0.947  0.449  0.556  1.0
  O  O31  1  0.447  0.051  0.444  1.0
  O  O32  1  0.053  0.949  0.944  1.0
  O  O33  1  0.553  0.551  0.056  1.0
  O  O34  1  0.143  0.006  0.608  1.0
  O  O35  1  0.817  0.227  0.420  1.0
[/CIF]
.
The crystal structure described by TlB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. Tl(1) is bonded in a distorted single-bond geometry to one O(2), one O(3), and two equivalent O(4) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Tl(1), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Tl(1), one B(1), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Tl(1), one B(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. is represented by the CIF card [CIF]
data_TlB3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   8.255
_cell_length_c   10.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.142
_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
  Tl  Tl0  1  0.471  0.729  0.629  1.0
  Tl  Tl1  1  0.971  0.771  0.371  1.0
  Tl  Tl2  1  0.529  0.229  0.871  1.0
  Tl  Tl3  1  0.029  0.271  0.129  1.0
  B  B4  1  0.103  0.352  0.646  1.0
  B  B5  1  0.603  0.148  0.354  1.0
  B  B6  1  0.897  0.852  0.854  1.0
  B  B7  1  0.397  0.648  0.146  1.0
  B  B8  1  0.697  0.615  0.960  1.0
  B  B9  1  0.197  0.885  0.040  1.0
  B  B10  1  0.957  0.067  0.692  1.0
  B  B11  1  0.457  0.433  0.308  1.0
  B  B12  1  0.043  0.567  0.808  1.0
  B  B13  1  0.543  0.933  0.192  1.0
  B  B14  1  0.303  0.115  0.540  1.0
  B  B15  1  0.803  0.385  0.460  1.0
  O  O16  1  0.317  0.273  0.580  1.0
  O  O17  1  0.857  0.506  0.892  1.0
  O  O18  1  0.643  0.494  0.392  1.0
  O  O19  1  0.357  0.994  0.108  1.0
  O  O20  1  0.564  0.771  0.211  1.0
  O  O21  1  0.064  0.729  0.789  1.0
  O  O22  1  0.436  0.271  0.289  1.0
  O  O23  1  0.936  0.229  0.711  1.0
  O  O24  1  0.293  0.536  0.244  1.0
  O  O25  1  0.793  0.964  0.756  1.0
  O  O26  1  0.707  0.036  0.256  1.0
  O  O27  1  0.207  0.464  0.744  1.0
  O  O28  1  0.683  0.773  0.920  1.0
  O  O29  1  0.183  0.727  0.080  1.0
  O  O30  1  0.947  0.449  0.556  1.0
  O  O31  1  0.447  0.051  0.444  1.0
  O  O32  1  0.053  0.949  0.944  1.0
  O  O33  1  0.553  0.551  0.056  1.0
  O  O34  1  0.143  0.006  0.608  1.0
  O  O35  1  0.817  0.227  0.420  1.0
[/CIF]
.