The compound described by PuU4N5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. Pu(1) is bonded to two equivalent N(2) and four equivalent N(3) atoms to form PuN6 octahedra that share corners with two equivalent U(2)N6 octahedra, corners with four equivalent Pu(1)N6 octahedra, edges with four equivalent Pu(1)N6 octahedra, and edges with eight equivalent U(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent U sites. In the first U site, U(1) is bonded to one N(1), one N(3), and four equivalent N(2) atoms to form UN6 octahedra that share  a cornercorner with one U(2)N6 octahedra, corners with five equivalent U(1)N6 octahedra, edges with four equivalent Pu(1)N6 octahedra, edges with four equivalent U(1)N6 octahedra, and edges with four equivalent U(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second U site, U(2) is bonded to one N(2) and five equivalent N(1) atoms to form UN6 octahedra that share  a cornercorner with one Pu(1)N6 octahedra,  a cornercorner with one U(1)N6 octahedra, corners with four equivalent U(2)N6 octahedra, edges with four equivalent U(1)N6 octahedra, and edges with eight equivalent U(2)N6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent N sites. In the first N site, N(1) is bonded to one U(1) and five equivalent U(2) atoms to form NU6 octahedra that share  a cornercorner with one N(3)Pu4U2 octahedra,  a cornercorner with one N(2)PuU5 octahedra, corners with four equivalent N(1)U6 octahedra, edges with four equivalent N(2)PuU5 octahedra, and edges with eight equivalent N(1)U6 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Pu(1), one U(2), and four equivalent U(1) atoms to form NPuU5 octahedra that share  a cornercorner with one N(1)U6 octahedra, corners with five equivalent N(2)PuU5 octahedra, edges with four equivalent N(3)Pu4U2 octahedra, edges with four equivalent N(2)PuU5 octahedra, and edges with four equivalent N(1)U6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third N site, N(3) is bonded to four equivalent Pu(1) and two equivalent U(1) atoms to form NPu4U2 octahedra that share corners with two equivalent N(1)U6 octahedra, corners with four equivalent N(3)Pu4U2 octahedra, edges with four equivalent N(3)Pu4U2 octahedra, and edges with eight equivalent N(2)PuU5 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_PuU4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   12.433
_cell_length_c   3.440
_cell_angle_alpha   97.952
_cell_angle_beta   90.000
_cell_angle_gamma   97.952
_symmetry_Int_Tables_number   1
_cell_volume   144.287
_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
  Pu  Pu0  1  0.100  0.200  0.100  1.0
  U  U1  1  0.699  0.399  0.699  1.0
  U  U2  1  0.300  0.600  0.300  1.0
  U  U3  1  0.900  0.800  0.900  1.0
  U  U4  1  0.501  0.001  0.501  1.0
  N  N5  1  0.400  0.800  0.400  1.0
  N  N6  1  0.201  0.401  0.201  1.0
  N  N7  1  0.800  0.600  0.800  1.0
  N  N8  1  0.999  0.999  0.999  1.0
  N  N9  1  0.600  0.200  0.600  1.0
[/CIF]
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The compound described by PuU4N5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. Pu(1) is bonded to two equivalent N(2) and four equivalent N(3) atoms to form PuN6 octahedra that share corners with two equivalent U(2)N6 octahedra, corners with four equivalent Pu(1)N6 octahedra, edges with four equivalent Pu(1)N6 octahedra, and edges with eight equivalent U(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent U sites. In the first U site, U(1) is bonded to one N(1), one N(3), and four equivalent N(2) atoms to form UN6 octahedra that share  a cornercorner with one U(2)N6 octahedra, corners with five equivalent U(1)N6 octahedra, edges with four equivalent Pu(1)N6 octahedra, edges with four equivalent U(1)N6 octahedra, and edges with four equivalent U(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second U site, U(2) is bonded to one N(2) and five equivalent N(1) atoms to form UN6 octahedra that share  a cornercorner with one Pu(1)N6 octahedra,  a cornercorner with one U(1)N6 octahedra, corners with four equivalent U(2)N6 octahedra, edges with four equivalent U(1)N6 octahedra, and edges with eight equivalent U(2)N6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent N sites. In the first N site, N(1) is bonded to one U(1) and five equivalent U(2) atoms to form NU6 octahedra that share  a cornercorner with one N(3)Pu4U2 octahedra,  a cornercorner with one N(2)PuU5 octahedra, corners with four equivalent N(1)U6 octahedra, edges with four equivalent N(2)PuU5 octahedra, and edges with eight equivalent N(1)U6 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Pu(1), one U(2), and four equivalent U(1) atoms to form NPuU5 octahedra that share  a cornercorner with one N(1)U6 octahedra, corners with five equivalent N(2)PuU5 octahedra, edges with four equivalent N(3)Pu4U2 octahedra, edges with four equivalent N(2)PuU5 octahedra, and edges with four equivalent N(1)U6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third N site, N(3) is bonded to four equivalent Pu(1) and two equivalent U(1) atoms to form NPu4U2 octahedra that share corners with two equivalent N(1)U6 octahedra, corners with four equivalent N(3)Pu4U2 octahedra, edges with four equivalent N(3)Pu4U2 octahedra, and edges with eight equivalent N(2)PuU5 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_PuU4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   12.433
_cell_length_c   3.440
_cell_angle_alpha   97.952
_cell_angle_beta   90.000
_cell_angle_gamma   97.952
_symmetry_Int_Tables_number   1
_cell_volume   144.287
_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
  Pu  Pu0  1  0.100  0.200  0.100  1.0
  U  U1  1  0.699  0.399  0.699  1.0
  U  U2  1  0.300  0.600  0.300  1.0
  U  U3  1  0.900  0.800  0.900  1.0
  U  U4  1  0.501  0.001  0.501  1.0
  N  N5  1  0.400  0.800  0.400  1.0
  N  N6  1  0.201  0.401  0.201  1.0
  N  N7  1  0.800  0.600  0.800  1.0
  N  N8  1  0.999  0.999  0.999  1.0
  N  N9  1  0.600  0.200  0.600  1.0
[/CIF]
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