The material described by Pu4ZrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form PuC6 octahedra that share corners with three equivalent Pu(2)C6 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Pu(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Pu(1)C6 octahedra. The corner-sharing octahedra are not tilted. In the second Pu site, Pu(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing PuC6 octahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to six equivalent C(3) atoms to form ZrC6 octahedra that share corners with six equivalent Pu(1)C6 octahedra, edges with six equivalent Pu(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Pu(1) and three equivalent Pu(2) atoms to form CPu6 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(2)Pu6 octahedra, edges with three equivalent C(3)Pu3Zr3 octahedra, edges with three equivalent C(2)Pu6 octahedra, and edges with six equivalent C(1)Pu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Pu(2) atoms to form a mixture of corner and edge-sharing CPu6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Pu(1) and three equivalent Zr(1) atoms to form CPu3Zr3 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(1)Pu6 octahedra, edges with three equivalent C(1)Pu6 octahedra, and edges with nine equivalent C(3)Pu3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Pu4ZrC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.464
_cell_length_b   3.464
_cell_length_c   14.463
_cell_angle_alpha   90.000
_cell_angle_beta   96.878
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.871
_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  0.196  0.098  0.294  1.0
  Pu  Pu1  1  1.000  0.500  0.500  1.0
  Pu  Pu2  1  0.800  0.900  0.700  1.0
  Pu  Pu3  1  0.604  0.302  0.906  1.0
  Zr  Zr4  1  0.400  0.700  0.100  1.0
  C  C5  1  0.201  0.601  0.802  1.0
  C  C6  1  0.400  0.200  0.600  1.0
  C  C7  1  0.599  0.799  0.398  1.0
  C  C8  1  0.002  0.001  0.004  1.0
  C  C9  1  0.798  0.399  0.196  1.0
[/CIF]
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The material described by Pu4ZrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form PuC6 octahedra that share corners with three equivalent Pu(2)C6 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Pu(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Pu(1)C6 octahedra. The corner-sharing octahedra are not tilted. In the second Pu site, Pu(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing PuC6 octahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to six equivalent C(3) atoms to form ZrC6 octahedra that share corners with six equivalent Pu(1)C6 octahedra, edges with six equivalent Pu(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Pu(1) and three equivalent Pu(2) atoms to form CPu6 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(2)Pu6 octahedra, edges with three equivalent C(3)Pu3Zr3 octahedra, edges with three equivalent C(2)Pu6 octahedra, and edges with six equivalent C(1)Pu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Pu(2) atoms to form a mixture of corner and edge-sharing CPu6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Pu(1) and three equivalent Zr(1) atoms to form CPu3Zr3 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(1)Pu6 octahedra, edges with three equivalent C(1)Pu6 octahedra, and edges with nine equivalent C(3)Pu3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Pu4ZrC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.464
_cell_length_b   3.464
_cell_length_c   14.463
_cell_angle_alpha   90.000
_cell_angle_beta   96.878
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.871
_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  0.196  0.098  0.294  1.0
  Pu  Pu1  1  1.000  0.500  0.500  1.0
  Pu  Pu2  1  0.800  0.900  0.700  1.0
  Pu  Pu3  1  0.604  0.302  0.906  1.0
  Zr  Zr4  1  0.400  0.700  0.100  1.0
  C  C5  1  0.201  0.601  0.802  1.0
  C  C6  1  0.400  0.200  0.600  1.0
  C  C7  1  0.599  0.799  0.398  1.0
  C  C8  1  0.002  0.001  0.004  1.0
  C  C9  1  0.798  0.399  0.196  1.0
[/CIF]
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