The crystal structure described by Zr3Al4C6 crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent C(3) atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Zr site, Zr(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Al(2)C4 tetrahedra, edges with three equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(2)C6 octahedra, and edges with three equivalent Al(2)C4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent C(1) atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. In the second Al site, Al(2) is bonded to one C(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with six equivalent Al(2)C4 tetrahedra, corners with four equivalent Al(1)C4 trigonal pyramids, and edges with three equivalent Zr(2)C6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three inequivalent C sites. In the first C site, C(1) is bonded to one Al(2) and four equivalent Al(1) atoms to form CAl5 trigonal bipyramids that share corners with three equivalent C(2)Zr3Al3 octahedra, corners with six equivalent C(1)Al5 trigonal bipyramids, and edges with three equivalent C(1)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second C site, C(2) is bonded to three equivalent Zr(2) and three equivalent Al(2) atoms to form CZr3Al3 octahedra that share corners with three equivalent C(3)Zr6 octahedra, corners with three equivalent C(1)Al5 trigonal bipyramids, edges with three equivalent C(3)Zr6 octahedra, and edges with six equivalent C(2)Zr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(2)Zr3Al3 octahedra, corners with three equivalent C(3)Zr6 octahedra, edges with three equivalent C(2)Zr3Al3 octahedra, and edges with nine equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Zr3(Al2C3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.549
_cell_length_b   16.549
_cell_length_c   16.549
_cell_angle_alpha   11.643
_cell_angle_beta   11.643
_cell_angle_gamma   11.643
_symmetry_Int_Tables_number   1
_cell_volume   160.399
_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
  Zr  Zr0  1  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.112  0.112  0.112  1.0
  Zr  Zr2  1  0.888  0.888  0.888  1.0
  Al  Al3  1  0.648  0.648  0.648  1.0
  Al  Al4  1  0.731  0.731  0.731  1.0
  Al  Al5  1  0.269  0.269  0.269  1.0
  Al  Al6  1  0.352  0.352  0.352  1.0
  C  C7  1  0.692  0.692  0.692  1.0
  C  C8  1  0.584  0.584  0.584  1.0
  C  C9  1  0.308  0.308  0.308  1.0
  C  C10  1  0.195  0.195  0.195  1.0
  C  C11  1  0.416  0.416  0.416  1.0
  C  C12  1  0.805  0.805  0.805  1.0
[/CIF]
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The crystal structure described by Zr3Al4C6 crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent C(3) atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Zr site, Zr(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Al(2)C4 tetrahedra, edges with three equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(2)C6 octahedra, and edges with three equivalent Al(2)C4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent C(1) atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. In the second Al site, Al(2) is bonded to one C(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with six equivalent Al(2)C4 tetrahedra, corners with four equivalent Al(1)C4 trigonal pyramids, and edges with three equivalent Zr(2)C6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three inequivalent C sites. In the first C site, C(1) is bonded to one Al(2) and four equivalent Al(1) atoms to form CAl5 trigonal bipyramids that share corners with three equivalent C(2)Zr3Al3 octahedra, corners with six equivalent C(1)Al5 trigonal bipyramids, and edges with three equivalent C(1)Al5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second C site, C(2) is bonded to three equivalent Zr(2) and three equivalent Al(2) atoms to form CZr3Al3 octahedra that share corners with three equivalent C(3)Zr6 octahedra, corners with three equivalent C(1)Al5 trigonal bipyramids, edges with three equivalent C(3)Zr6 octahedra, and edges with six equivalent C(2)Zr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(2)Zr3Al3 octahedra, corners with three equivalent C(3)Zr6 octahedra, edges with three equivalent C(2)Zr3Al3 octahedra, and edges with nine equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Zr3(Al2C3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.549
_cell_length_b   16.549
_cell_length_c   16.549
_cell_angle_alpha   11.643
_cell_angle_beta   11.643
_cell_angle_gamma   11.643
_symmetry_Int_Tables_number   1
_cell_volume   160.399
_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
  Zr  Zr0  1  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.112  0.112  0.112  1.0
  Zr  Zr2  1  0.888  0.888  0.888  1.0
  Al  Al3  1  0.648  0.648  0.648  1.0
  Al  Al4  1  0.731  0.731  0.731  1.0
  Al  Al5  1  0.269  0.269  0.269  1.0
  Al  Al6  1  0.352  0.352  0.352  1.0
  C  C7  1  0.692  0.692  0.692  1.0
  C  C8  1  0.584  0.584  0.584  1.0
  C  C9  1  0.308  0.308  0.308  1.0
  C  C10  1  0.195  0.195  0.195  1.0
  C  C11  1  0.416  0.416  0.416  1.0
  C  C12  1  0.805  0.805  0.805  1.0
[/CIF]
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