The material described by Th2MnN3 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. Mn(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 Mn(1) atoms to form NTh4Mn2 octahedra that share corners with two equivalent N(2)Th4Mn2 octahedra, corners with twelve equivalent N(1)Th5Mn octahedra, edges with two equivalent N(2)Th4Mn2 octahedra, and faces with four equivalent N(1)Th5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second N site, N(1) is bonded to five equivalent Th(1) and one Mn(1) atom to form NTh5Mn octahedra that share corners with five equivalent N(1)Th5Mn octahedra, corners with six equivalent N(2)Th4Mn2 octahedra, edges with eight equivalent N(1)Th5Mn octahedra, and faces with two equivalent N(2)Th4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF file [CIF]
data_Th2MnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.539
_cell_length_b   3.876
_cell_length_c   6.889
_cell_angle_alpha   106.341
_cell_angle_beta   104.884
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.368
_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  0.645  0.645  0.290  1.0
  Th  Th1  1  0.355  0.355  0.710  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.837  0.837  0.674  1.0
  N  N4  1  0.163  0.163  0.326  1.0
  N  N5  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Th2MnN3 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. Mn(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 Mn(1) atoms to form NTh4Mn2 octahedra that share corners with two equivalent N(2)Th4Mn2 octahedra, corners with twelve equivalent N(1)Th5Mn octahedra, edges with two equivalent N(2)Th4Mn2 octahedra, and faces with four equivalent N(1)Th5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second N site, N(1) is bonded to five equivalent Th(1) and one Mn(1) atom to form NTh5Mn octahedra that share corners with five equivalent N(1)Th5Mn octahedra, corners with six equivalent N(2)Th4Mn2 octahedra, edges with eight equivalent N(1)Th5Mn octahedra, and faces with two equivalent N(2)Th4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF file [CIF]
data_Th2MnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.539
_cell_length_b   3.876
_cell_length_c   6.889
_cell_angle_alpha   106.341
_cell_angle_beta   104.884
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.368
_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  0.645  0.645  0.290  1.0
  Th  Th1  1  0.355  0.355  0.710  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.837  0.837  0.674  1.0
  N  N4  1  0.163  0.163  0.326  1.0
  N  N5  1  0.000  0.500  0.000  1.0
[/CIF]
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