The material described by Na2TlP3N3H7O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(8) atoms to form distorted NaO6 octahedra that share  a cornercorner with one P(1)N2O2 tetrahedra,  a cornercorner with one P(2)N2O2 tetrahedra,  a cornercorner with one P(3)N2O2 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, and edges with two equivalent Na(2)O6 octahedra. In the second Na site, Na(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent P(1)N2O2 tetrahedra, corners with two equivalent P(2)N2O2 tetrahedra, corners with two equivalent P(3)N2O2 tetrahedra,  an edgeedge with one Na(2)O6 octahedra, and edges with two equivalent Na(1)O6 octahedra. Tl(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(7) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one N(2), one O(1), and one O(3) atom to form PN2O2 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one P(2)N2O2 tetrahedra, and  a cornercorner with one P(3)N2O2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the second P site, P(2) is bonded to one N(1), one N(3), one O(2), and one O(6) atom to form PN2O2 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one P(1)N2O2 tetrahedra, and  a cornercorner with one P(3)N2O2 tetrahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the third P site, P(3) is bonded to one N(2), one N(3), one O(4), and one O(5) atom to form PN2O2 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one P(1)N2O2 tetrahedra, and  a cornercorner with one P(2)N2O2 tetrahedra. The corner-sharing octahedral tilt angles range from 51-60°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one P(1), one P(2), and one H(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one P(1), one P(3), and one H(2) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one P(2), one P(3), and one H(3) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Tl(1), and one P(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Tl(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Na(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Na(1), one Tl(1), one H(4), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(6), and one H(7) atom. is represented by the CIF card [CIF]
data_Na2TlP3H7N3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.124
_cell_length_b   8.158
_cell_length_c   8.809
_cell_angle_alpha   76.668
_cell_angle_beta   81.909
_cell_angle_gamma   76.509
_symmetry_Int_Tables_number   1
_cell_volume   550.078
_cell_formula_units_Z   2
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
  Na  Na0  1  0.926  0.001  0.331  1.0
  Na  Na1  1  0.073  0.999  0.669  1.0
  Na  Na2  1  0.147  0.153  0.995  1.0
  Na  Na3  1  0.853  0.847  0.005  1.0
  Tl  Tl4  1  0.626  0.715  0.425  1.0
  Tl  Tl5  1  0.374  0.285  0.575  1.0
  P  P6  1  0.249  0.719  0.149  1.0
  P  P7  1  0.751  0.281  0.851  1.0
  P  P8  1  0.555  0.167  0.153  1.0
  P  P9  1  0.445  0.833  0.847  1.0
  P  P10  1  0.786  0.413  0.129  1.0
  P  P11  1  0.214  0.587  0.871  1.0
  H  H12  1  0.536  0.718  0.090  1.0
  H  H13  1  0.464  0.282  0.910  1.0
  H  H14  1  0.255  0.439  0.126  1.0
  H  H15  1  0.745  0.561  0.874  1.0
  H  H16  1  0.511  0.422  0.236  1.0
  H  H17  1  0.489  0.578  0.764  1.0
  H  H18  1  0.972  0.682  0.620  1.0
  H  H19  1  0.028  0.318  0.380  1.0
  H  H20  1  0.066  0.641  0.461  1.0
  H  H21  1  0.934  0.359  0.539  1.0
  H  H22  1  0.250  0.848  0.395  1.0
  H  H23  1  0.750  0.152  0.605  1.0
  H  H24  1  0.270  0.042  0.345  1.0
  H  H25  1  0.730  0.958  0.655  1.0
  N  N26  1  0.422  0.785  0.045  1.0
  N  N27  1  0.578  0.215  0.955  1.0
  N  N28  1  0.214  0.563  0.067  1.0
  N  N29  1  0.786  0.437  0.933  1.0
  N  N30  1  0.614  0.328  0.213  1.0
  N  N31  1  0.386  0.672  0.787  1.0
  O  O32  1  0.099  0.869  0.127  1.0
  O  O33  1  0.901  0.131  0.873  1.0
  O  O34  1  0.680  0.000  0.206  1.0
  O  O35  1  0.320  1.000  0.794  1.0
  O  O36  1  0.297  0.638  0.315  1.0
  O  O37  1  0.703  0.362  0.685  1.0
  O  O38  1  0.943  0.283  0.184  1.0
  O  O39  1  0.057  0.717  0.816  1.0
  O  O40  1  0.753  0.594  0.162  1.0
  O  O41  1  0.247  0.406  0.838  1.0
  O  O42  1  0.366  0.182  0.201  1.0
  O  O43  1  0.634  0.818  0.799  1.0
  O  O44  1  0.956  0.693  0.509  1.0
  O  O45  1  0.044  0.307  0.491  1.0
  O  O46  1  0.212  0.960  0.425  1.0
  O  O47  1  0.788  0.040  0.575  1.0
[/CIF]
.
The material described by Na2TlP3N3H7O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(8) atoms to form distorted NaO6 octahedra that share  a cornercorner with one P(1)N2O2 tetrahedra,  a cornercorner with one P(2)N2O2 tetrahedra,  a cornercorner with one P(3)N2O2 tetrahedra,  an edgeedge with one Na(1)O6 octahedra, and edges with two equivalent Na(2)O6 octahedra. In the second Na site, Na(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent P(1)N2O2 tetrahedra, corners with two equivalent P(2)N2O2 tetrahedra, corners with two equivalent P(3)N2O2 tetrahedra,  an edgeedge with one Na(2)O6 octahedra, and edges with two equivalent Na(1)O6 octahedra. Tl(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(7) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one N(2), one O(1), and one O(3) atom to form PN2O2 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one P(2)N2O2 tetrahedra, and  a cornercorner with one P(3)N2O2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the second P site, P(2) is bonded to one N(1), one N(3), one O(2), and one O(6) atom to form PN2O2 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one P(1)N2O2 tetrahedra, and  a cornercorner with one P(3)N2O2 tetrahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the third P site, P(3) is bonded to one N(2), one N(3), one O(4), and one O(5) atom to form PN2O2 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one P(1)N2O2 tetrahedra, and  a cornercorner with one P(2)N2O2 tetrahedra. The corner-sharing octahedral tilt angles range from 51-60°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one P(1), one P(2), and one H(1) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one P(1), one P(3), and one H(2) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one P(2), one P(3), and one H(3) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Tl(1), and one P(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(2), one Tl(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Na(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Na(1), one Tl(1), one H(4), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(6), and one H(7) atom. is represented by the CIF card [CIF]
data_Na2TlP3H7N3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.124
_cell_length_b   8.158
_cell_length_c   8.809
_cell_angle_alpha   76.668
_cell_angle_beta   81.909
_cell_angle_gamma   76.509
_symmetry_Int_Tables_number   1
_cell_volume   550.078
_cell_formula_units_Z   2
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
  Na  Na0  1  0.926  0.001  0.331  1.0
  Na  Na1  1  0.073  0.999  0.669  1.0
  Na  Na2  1  0.147  0.153  0.995  1.0
  Na  Na3  1  0.853  0.847  0.005  1.0
  Tl  Tl4  1  0.626  0.715  0.425  1.0
  Tl  Tl5  1  0.374  0.285  0.575  1.0
  P  P6  1  0.249  0.719  0.149  1.0
  P  P7  1  0.751  0.281  0.851  1.0
  P  P8  1  0.555  0.167  0.153  1.0
  P  P9  1  0.445  0.833  0.847  1.0
  P  P10  1  0.786  0.413  0.129  1.0
  P  P11  1  0.214  0.587  0.871  1.0
  H  H12  1  0.536  0.718  0.090  1.0
  H  H13  1  0.464  0.282  0.910  1.0
  H  H14  1  0.255  0.439  0.126  1.0
  H  H15  1  0.745  0.561  0.874  1.0
  H  H16  1  0.511  0.422  0.236  1.0
  H  H17  1  0.489  0.578  0.764  1.0
  H  H18  1  0.972  0.682  0.620  1.0
  H  H19  1  0.028  0.318  0.380  1.0
  H  H20  1  0.066  0.641  0.461  1.0
  H  H21  1  0.934  0.359  0.539  1.0
  H  H22  1  0.250  0.848  0.395  1.0
  H  H23  1  0.750  0.152  0.605  1.0
  H  H24  1  0.270  0.042  0.345  1.0
  H  H25  1  0.730  0.958  0.655  1.0
  N  N26  1  0.422  0.785  0.045  1.0
  N  N27  1  0.578  0.215  0.955  1.0
  N  N28  1  0.214  0.563  0.067  1.0
  N  N29  1  0.786  0.437  0.933  1.0
  N  N30  1  0.614  0.328  0.213  1.0
  N  N31  1  0.386  0.672  0.787  1.0
  O  O32  1  0.099  0.869  0.127  1.0
  O  O33  1  0.901  0.131  0.873  1.0
  O  O34  1  0.680  0.000  0.206  1.0
  O  O35  1  0.320  1.000  0.794  1.0
  O  O36  1  0.297  0.638  0.315  1.0
  O  O37  1  0.703  0.362  0.685  1.0
  O  O38  1  0.943  0.283  0.184  1.0
  O  O39  1  0.057  0.717  0.816  1.0
  O  O40  1  0.753  0.594  0.162  1.0
  O  O41  1  0.247  0.406  0.838  1.0
  O  O42  1  0.366  0.182  0.201  1.0
  O  O43  1  0.634  0.818  0.799  1.0
  O  O44  1  0.956  0.693  0.509  1.0
  O  O45  1  0.044  0.307  0.491  1.0
  O  O46  1  0.212  0.960  0.425  1.0
  O  O47  1  0.788  0.040  0.575  1.0
[/CIF]
.