The material structure described by Zr2Al3C5 crystallizes in the hexagonal P6_3/mmc space group. Zr(1) 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(1)C6 octahedra, edges with three equivalent Al(1)C6 octahedra, and edges with nine equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form distorted AlC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent C(1)Al6C pentagonal bipyramids, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Al(1)C6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Al(1), three equivalent Al(2), and one C(1) atom to form distorted CAl6C pentagonal bipyramids that share corners with three equivalent Al(1)C6 octahedra, corners with three equivalent C(2)Zr3Al3 octahedra, corners with six equivalent C(1)Al6C pentagonal bipyramids, edges with three equivalent C(2)Zr3Al3 octahedra, edges with six equivalent C(1)Al6C pentagonal bipyramids, and  a faceface with one C(1)Al6C pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 14-49°. In the second C site, C(2) is bonded to three equivalent Zr(1) and three equivalent Al(1) atoms to form CZr3Al3 octahedra that share corners with three equivalent C(3)Zr6 octahedra, corners with three equivalent C(1)Al6C pentagonal bipyramids, edges with three equivalent C(3)Zr6 octahedra, edges with six equivalent C(2)Zr3Al3 octahedra, and edges with three equivalent C(1)Al6C pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent C(2)Zr3Al3 octahedra, edges with six equivalent C(2)Zr3Al3 octahedra, and edges with six equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Zr2Al3C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.256
_cell_length_b   3.256
_cell_length_c   24.662
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   226.404
_cell_formula_units_Z   2
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  0.667  0.333  0.056  1.0
  Zr  Zr1  1  0.333  0.667  0.556  1.0
  Zr  Zr2  1  0.667  0.333  0.444  1.0
  Zr  Zr3  1  0.333  0.667  0.944  1.0
  Al  Al4  1  0.000  0.000  0.653  1.0
  Al  Al5  1  0.000  0.000  0.847  1.0
  Al  Al6  1  0.333  0.667  0.250  1.0
  Al  Al7  1  0.667  0.333  0.750  1.0
  Al  Al8  1  0.000  0.000  0.347  1.0
  Al  Al9  1  0.000  0.000  0.153  1.0
  C  C10  1  0.667  0.333  0.218  1.0
  C  C11  1  0.667  0.333  0.282  1.0
  C  C12  1  0.333  0.667  0.718  1.0
  C  C13  1  0.333  0.667  0.114  1.0
  C  C14  1  0.333  0.667  0.782  1.0
  C  C15  1  0.000  0.000  0.500  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  C  C17  1  0.333  0.667  0.386  1.0
  C  C18  1  0.667  0.333  0.614  1.0
  C  C19  1  0.667  0.333  0.886  1.0
[/CIF]
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The material structure described by Zr2Al3C5 crystallizes in the hexagonal P6_3/mmc space group. Zr(1) 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(1)C6 octahedra, edges with three equivalent Al(1)C6 octahedra, and edges with nine equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form distorted AlC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent C(1)Al6C pentagonal bipyramids, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Al(1)C6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Al(1), three equivalent Al(2), and one C(1) atom to form distorted CAl6C pentagonal bipyramids that share corners with three equivalent Al(1)C6 octahedra, corners with three equivalent C(2)Zr3Al3 octahedra, corners with six equivalent C(1)Al6C pentagonal bipyramids, edges with three equivalent C(2)Zr3Al3 octahedra, edges with six equivalent C(1)Al6C pentagonal bipyramids, and  a faceface with one C(1)Al6C pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 14-49°. In the second C site, C(2) is bonded to three equivalent Zr(1) and three equivalent Al(1) atoms to form CZr3Al3 octahedra that share corners with three equivalent C(3)Zr6 octahedra, corners with three equivalent C(1)Al6C pentagonal bipyramids, edges with three equivalent C(3)Zr6 octahedra, edges with six equivalent C(2)Zr3Al3 octahedra, and edges with three equivalent C(1)Al6C pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent C(2)Zr3Al3 octahedra, edges with six equivalent C(2)Zr3Al3 octahedra, and edges with six equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Zr2Al3C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.256
_cell_length_b   3.256
_cell_length_c   24.662
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   226.404
_cell_formula_units_Z   2
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  0.667  0.333  0.056  1.0
  Zr  Zr1  1  0.333  0.667  0.556  1.0
  Zr  Zr2  1  0.667  0.333  0.444  1.0
  Zr  Zr3  1  0.333  0.667  0.944  1.0
  Al  Al4  1  0.000  0.000  0.653  1.0
  Al  Al5  1  0.000  0.000  0.847  1.0
  Al  Al6  1  0.333  0.667  0.250  1.0
  Al  Al7  1  0.667  0.333  0.750  1.0
  Al  Al8  1  0.000  0.000  0.347  1.0
  Al  Al9  1  0.000  0.000  0.153  1.0
  C  C10  1  0.667  0.333  0.218  1.0
  C  C11  1  0.667  0.333  0.282  1.0
  C  C12  1  0.333  0.667  0.718  1.0
  C  C13  1  0.333  0.667  0.114  1.0
  C  C14  1  0.333  0.667  0.782  1.0
  C  C15  1  0.000  0.000  0.500  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  C  C17  1  0.333  0.667  0.386  1.0
  C  C18  1  0.667  0.333  0.614  1.0
  C  C19  1  0.667  0.333  0.886  1.0
[/CIF]
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