The material structure described by Th2N2(NH) crystallizes in the trigonal P3m1 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 7-coordinate geometry to one N(1), three equivalent N(2), and three equivalent N(3) atoms. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(1), and three equivalent H(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Th(1) and three equivalent Th(2) atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the second N site, N(2) is bonded to one Th(2) and three equivalent Th(1) atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the third N site, N(3) is bonded in a single-bond geometry to three equivalent Th(1) and one H(1) atom. H(1) is bonded in a single-bond geometry to three equivalent Th(2) and one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th2HN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   4.022
_cell_length_c   6.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   86.364
_cell_formula_units_Z   1
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
  Th  Th0  1  0.667  0.333  0.250  1.0
  Th  Th1  1  0.333  0.667  0.729  1.0
  H  H2  1  0.000  0.000  0.849  1.0
  N  N3  1  0.667  0.333  0.649  1.0
  N  N4  1  0.333  0.667  0.355  1.0
  N  N5  1  0.000  0.000  0.017  1.0
[/CIF]
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The material structure described by Th2N2(NH) crystallizes in the trigonal P3m1 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 7-coordinate geometry to one N(1), three equivalent N(2), and three equivalent N(3) atoms. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(1), and three equivalent H(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Th(1) and three equivalent Th(2) atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the second N site, N(2) is bonded to one Th(2) and three equivalent Th(1) atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the third N site, N(3) is bonded in a single-bond geometry to three equivalent Th(1) and one H(1) atom. H(1) is bonded in a single-bond geometry to three equivalent Th(2) and one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th2HN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   4.022
_cell_length_c   6.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   86.364
_cell_formula_units_Z   1
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
  Th  Th0  1  0.667  0.333  0.250  1.0
  Th  Th1  1  0.333  0.667  0.729  1.0
  H  H2  1  0.000  0.000  0.849  1.0
  N  N3  1  0.667  0.333  0.649  1.0
  N  N4  1  0.333  0.667  0.355  1.0
  N  N5  1  0.000  0.000  0.017  1.0
[/CIF]
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