The material structure described by NbTl(PO4)2 crystallizes in the monoclinic P2_1/c space group. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Tl(1) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-40°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Tl(1) and one P(1) atom. In the third O site, O(7) is bonded in a single-bond geometry to one Nb(1) and two equivalent Tl(1) atoms. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_NbTl(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.062
_cell_length_b   5.138
_cell_length_c   12.208
_cell_angle_alpha   68.946
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   764.620
_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  0.072  0.095  0.203  1.0
  Nb  Nb1  1  0.572  0.905  0.297  1.0
  Nb  Nb2  1  0.928  0.905  0.797  1.0
  Nb  Nb3  1  0.428  0.095  0.703  1.0
  Tl  Tl4  1  0.382  0.258  0.023  1.0
  Tl  Tl5  1  0.882  0.742  0.477  1.0
  Tl  Tl6  1  0.618  0.742  0.977  1.0
  Tl  Tl7  1  0.118  0.258  0.523  1.0
  P  P8  1  0.250  0.582  0.709  1.0
  P  P9  1  0.750  0.418  0.791  1.0
  P  P10  1  0.750  0.418  0.291  1.0
  P  P11  1  0.250  0.582  0.209  1.0
  P  P12  1  0.087  0.311  0.886  1.0
  P  P13  1  0.587  0.689  0.614  1.0
  P  P14  1  0.913  0.689  0.114  1.0
  P  P15  1  0.413  0.311  0.386  1.0
  O  O16  1  0.102  0.137  0.014  1.0
  O  O17  1  0.602  0.863  0.486  1.0
  O  O18  1  0.898  0.863  0.986  1.0
  O  O19  1  0.398  0.137  0.514  1.0
  O  O20  1  0.550  0.852  0.691  1.0
  O  O21  1  0.050  0.148  0.809  1.0
  O  O22  1  0.450  0.148  0.309  1.0
  O  O23  1  0.950  0.852  0.191  1.0
  O  O24  1  0.334  0.757  0.739  1.0
  O  O25  1  0.834  0.243  0.761  1.0
  O  O26  1  0.666  0.243  0.261  1.0
  O  O27  1  0.166  0.757  0.239  1.0
  O  O28  1  0.299  0.422  0.339  1.0
  O  O29  1  0.799  0.578  0.161  1.0
  O  O30  1  0.701  0.578  0.661  1.0
  O  O31  1  0.201  0.422  0.839  1.0
  O  O32  1  0.981  0.433  0.134  1.0
  O  O33  1  0.481  0.567  0.366  1.0
  O  O34  1  0.019  0.567  0.866  1.0
  O  O35  1  0.519  0.433  0.634  1.0
  O  O36  1  0.170  0.737  0.623  1.0
  O  O37  1  0.670  0.263  0.877  1.0
  O  O38  1  0.830  0.263  0.377  1.0
  O  O39  1  0.330  0.737  0.123  1.0
  O  O40  1  0.052  0.048  0.352  1.0
  O  O41  1  0.552  0.952  0.148  1.0
  O  O42  1  0.948  0.952  0.648  1.0
  O  O43  1  0.448  0.048  0.852  1.0
  O  O44  1  0.199  0.346  0.177  1.0
  O  O45  1  0.699  0.654  0.323  1.0
  O  O46  1  0.801  0.654  0.823  1.0
  O  O47  1  0.301  0.346  0.677  1.0
[/CIF]
.
The material structure described by NbTl(PO4)2 crystallizes in the monoclinic P2_1/c space group. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Tl(1) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-40°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Tl(1) and one P(1) atom. In the third O site, O(7) is bonded in a single-bond geometry to one Nb(1) and two equivalent Tl(1) atoms. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_NbTl(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.062
_cell_length_b   5.138
_cell_length_c   12.208
_cell_angle_alpha   68.946
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   764.620
_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  0.072  0.095  0.203  1.0
  Nb  Nb1  1  0.572  0.905  0.297  1.0
  Nb  Nb2  1  0.928  0.905  0.797  1.0
  Nb  Nb3  1  0.428  0.095  0.703  1.0
  Tl  Tl4  1  0.382  0.258  0.023  1.0
  Tl  Tl5  1  0.882  0.742  0.477  1.0
  Tl  Tl6  1  0.618  0.742  0.977  1.0
  Tl  Tl7  1  0.118  0.258  0.523  1.0
  P  P8  1  0.250  0.582  0.709  1.0
  P  P9  1  0.750  0.418  0.791  1.0
  P  P10  1  0.750  0.418  0.291  1.0
  P  P11  1  0.250  0.582  0.209  1.0
  P  P12  1  0.087  0.311  0.886  1.0
  P  P13  1  0.587  0.689  0.614  1.0
  P  P14  1  0.913  0.689  0.114  1.0
  P  P15  1  0.413  0.311  0.386  1.0
  O  O16  1  0.102  0.137  0.014  1.0
  O  O17  1  0.602  0.863  0.486  1.0
  O  O18  1  0.898  0.863  0.986  1.0
  O  O19  1  0.398  0.137  0.514  1.0
  O  O20  1  0.550  0.852  0.691  1.0
  O  O21  1  0.050  0.148  0.809  1.0
  O  O22  1  0.450  0.148  0.309  1.0
  O  O23  1  0.950  0.852  0.191  1.0
  O  O24  1  0.334  0.757  0.739  1.0
  O  O25  1  0.834  0.243  0.761  1.0
  O  O26  1  0.666  0.243  0.261  1.0
  O  O27  1  0.166  0.757  0.239  1.0
  O  O28  1  0.299  0.422  0.339  1.0
  O  O29  1  0.799  0.578  0.161  1.0
  O  O30  1  0.701  0.578  0.661  1.0
  O  O31  1  0.201  0.422  0.839  1.0
  O  O32  1  0.981  0.433  0.134  1.0
  O  O33  1  0.481  0.567  0.366  1.0
  O  O34  1  0.019  0.567  0.866  1.0
  O  O35  1  0.519  0.433  0.634  1.0
  O  O36  1  0.170  0.737  0.623  1.0
  O  O37  1  0.670  0.263  0.877  1.0
  O  O38  1  0.830  0.263  0.377  1.0
  O  O39  1  0.330  0.737  0.123  1.0
  O  O40  1  0.052  0.048  0.352  1.0
  O  O41  1  0.552  0.952  0.148  1.0
  O  O42  1  0.948  0.952  0.648  1.0
  O  O43  1  0.448  0.048  0.852  1.0
  O  O44  1  0.199  0.346  0.177  1.0
  O  O45  1  0.699  0.654  0.323  1.0
  O  O46  1  0.801  0.654  0.823  1.0
  O  O47  1  0.301  0.346  0.677  1.0
[/CIF]
.