The crystal structure described by NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. Tl(1) is bonded in a single-bond geometry to one O(3) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), 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(3), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one B(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nb(1), one Tl(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Nb(1) and one B(2) atom. is represented by the CIF card [CIF]
data_NbTl(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.433
_cell_length_b   7.829
_cell_length_c   9.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   550.818
_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
  Nb  Nb0  1  0.238  0.841  0.134  1.0
  Nb  Nb1  1  0.738  0.659  0.634  1.0
  Nb  Nb2  1  0.762  0.159  0.634  1.0
  Nb  Nb3  1  0.262  0.341  0.134  1.0
  Tl  Tl4  1  0.262  0.008  0.745  1.0
  Tl  Tl5  1  0.762  0.492  0.245  1.0
  Tl  Tl6  1  0.738  0.992  0.245  1.0
  Tl  Tl7  1  0.238  0.508  0.745  1.0
  B  B8  1  0.422  0.210  0.421  1.0
  B  B9  1  0.093  0.266  0.424  1.0
  B  B10  1  0.907  0.734  0.924  1.0
  B  B11  1  0.407  0.766  0.424  1.0
  B  B12  1  0.078  0.710  0.421  1.0
  B  B13  1  0.578  0.790  0.921  1.0
  B  B14  1  0.922  0.290  0.921  1.0
  B  B15  1  0.593  0.234  0.924  1.0
  O  O16  1  0.440  0.859  0.997  1.0
  O  O17  1  0.686  0.432  0.635  1.0
  O  O18  1  0.091  0.351  0.299  1.0
  O  O19  1  0.591  0.149  0.799  1.0
  O  O20  1  0.254  0.214  0.487  1.0
  O  O21  1  0.060  0.359  0.997  1.0
  O  O22  1  0.055  0.767  0.287  1.0
  O  O23  1  0.746  0.786  0.987  1.0
  O  O24  1  0.438  0.272  0.990  1.0
  O  O25  1  0.445  0.267  0.287  1.0
  O  O26  1  0.062  0.772  0.990  1.0
  O  O27  1  0.409  0.851  0.299  1.0
  O  O28  1  0.945  0.233  0.787  1.0
  O  O29  1  0.940  0.641  0.497  1.0
  O  O30  1  0.938  0.228  0.490  1.0
  O  O31  1  0.186  0.068  0.135  1.0
  O  O32  1  0.814  0.932  0.635  1.0
  O  O33  1  0.314  0.568  0.135  1.0
  O  O34  1  0.555  0.733  0.787  1.0
  O  O35  1  0.754  0.286  0.987  1.0
  O  O36  1  0.562  0.728  0.490  1.0
  O  O37  1  0.246  0.714  0.487  1.0
  O  O38  1  0.560  0.141  0.497  1.0
  O  O39  1  0.909  0.649  0.799  1.0
[/CIF]
.
The crystal structure described by NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. Tl(1) is bonded in a single-bond geometry to one O(3) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), 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(3), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one B(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nb(1), one Tl(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Nb(1) and one B(2) atom. is represented by the CIF card [CIF]
data_NbTl(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.433
_cell_length_b   7.829
_cell_length_c   9.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   550.818
_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
  Nb  Nb0  1  0.238  0.841  0.134  1.0
  Nb  Nb1  1  0.738  0.659  0.634  1.0
  Nb  Nb2  1  0.762  0.159  0.634  1.0
  Nb  Nb3  1  0.262  0.341  0.134  1.0
  Tl  Tl4  1  0.262  0.008  0.745  1.0
  Tl  Tl5  1  0.762  0.492  0.245  1.0
  Tl  Tl6  1  0.738  0.992  0.245  1.0
  Tl  Tl7  1  0.238  0.508  0.745  1.0
  B  B8  1  0.422  0.210  0.421  1.0
  B  B9  1  0.093  0.266  0.424  1.0
  B  B10  1  0.907  0.734  0.924  1.0
  B  B11  1  0.407  0.766  0.424  1.0
  B  B12  1  0.078  0.710  0.421  1.0
  B  B13  1  0.578  0.790  0.921  1.0
  B  B14  1  0.922  0.290  0.921  1.0
  B  B15  1  0.593  0.234  0.924  1.0
  O  O16  1  0.440  0.859  0.997  1.0
  O  O17  1  0.686  0.432  0.635  1.0
  O  O18  1  0.091  0.351  0.299  1.0
  O  O19  1  0.591  0.149  0.799  1.0
  O  O20  1  0.254  0.214  0.487  1.0
  O  O21  1  0.060  0.359  0.997  1.0
  O  O22  1  0.055  0.767  0.287  1.0
  O  O23  1  0.746  0.786  0.987  1.0
  O  O24  1  0.438  0.272  0.990  1.0
  O  O25  1  0.445  0.267  0.287  1.0
  O  O26  1  0.062  0.772  0.990  1.0
  O  O27  1  0.409  0.851  0.299  1.0
  O  O28  1  0.945  0.233  0.787  1.0
  O  O29  1  0.940  0.641  0.497  1.0
  O  O30  1  0.938  0.228  0.490  1.0
  O  O31  1  0.186  0.068  0.135  1.0
  O  O32  1  0.814  0.932  0.635  1.0
  O  O33  1  0.314  0.568  0.135  1.0
  O  O34  1  0.555  0.733  0.787  1.0
  O  O35  1  0.754  0.286  0.987  1.0
  O  O36  1  0.562  0.728  0.490  1.0
  O  O37  1  0.246  0.714  0.487  1.0
  O  O38  1  0.560  0.141  0.497  1.0
  O  O39  1  0.909  0.649  0.799  1.0
[/CIF]
.