The material described by Th2CrN3 crystallizes in the orthorhombic Immm space group. Th(1) is bonded to two equivalent N(2) and five equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing ThN7 pentagonal bipyramids. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to four equivalent Th(1) and two equivalent Cr(1) atoms to form NTh4Cr2 octahedra that share corners with two equivalent N(2)Th4Cr2 octahedra, corners with twelve equivalent N(1)Th5Cr octahedra, edges with two equivalent N(2)Th4Cr2 octahedra, and faces with four equivalent N(1)Th5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second N site, N(1) is bonded to five equivalent Th(1) and one Cr(1) atom to form NTh5Cr octahedra that share corners with five equivalent N(1)Th5Cr octahedra, corners with six equivalent N(2)Th4Cr2 octahedra, edges with eight equivalent N(1)Th5Cr octahedra, and faces with two equivalent N(2)Th4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the CIF file [CIF]
data_Th2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.561
_cell_length_b   3.885
_cell_length_c   6.915
_cell_angle_alpha   106.313
_cell_angle_beta   104.922
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.454
_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  0.356  0.356  0.712  1.0
  Th  Th1  1  0.644  0.644  0.288  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.833  0.833  0.667  1.0
  N  N4  1  0.167  0.167  0.333  1.0
  N  N5  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Th2CrN3 crystallizes in the orthorhombic Immm space group. Th(1) is bonded to two equivalent N(2) and five equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing ThN7 pentagonal bipyramids. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to four equivalent Th(1) and two equivalent Cr(1) atoms to form NTh4Cr2 octahedra that share corners with two equivalent N(2)Th4Cr2 octahedra, corners with twelve equivalent N(1)Th5Cr octahedra, edges with two equivalent N(2)Th4Cr2 octahedra, and faces with four equivalent N(1)Th5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second N site, N(1) is bonded to five equivalent Th(1) and one Cr(1) atom to form NTh5Cr octahedra that share corners with five equivalent N(1)Th5Cr octahedra, corners with six equivalent N(2)Th4Cr2 octahedra, edges with eight equivalent N(1)Th5Cr octahedra, and faces with two equivalent N(2)Th4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the CIF file [CIF]
data_Th2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.561
_cell_length_b   3.885
_cell_length_c   6.915
_cell_angle_alpha   106.313
_cell_angle_beta   104.922
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.454
_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  0.356  0.356  0.712  1.0
  Th  Th1  1  0.644  0.644  0.288  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.833  0.833  0.667  1.0
  N  N4  1  0.167  0.167  0.333  1.0
  N  N5  1  0.000  0.500  0.000  1.0
[/CIF]
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