The material described by Al4C3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R-3m space group. 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 corner and edge-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 a mixture of distorted corner and edge-sharing AlC4 tetrahedra. There are two 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)Al6 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 63°. In the second C site, C(2) is bonded to six equivalent Al(2) atoms to form CAl6 octahedra that share corners with six equivalent C(1)Al5 trigonal bipyramids and edges with six equivalent C(2)Al6 octahedra. is represented by the CIF card [CIF]
data_Al4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.525
_cell_length_b   8.525
_cell_length_c   8.525
_cell_angle_alpha   22.546
_cell_angle_beta   22.546
_cell_angle_gamma   22.546
_symmetry_Int_Tables_number   1
_cell_volume   79.902
_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
  Al  Al0  1  0.870  0.870  0.870  1.0
  Al  Al1  1  0.130  0.130  0.130  1.0
  Al  Al2  1  0.706  0.706  0.706  1.0
  Al  Al3  1  0.294  0.294  0.294  1.0
  C  C4  1  0.783  0.783  0.783  1.0
  C  C5  1  0.217  0.217  0.217  1.0
  C  C6  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Al4C3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R-3m space group. 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 corner and edge-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 a mixture of distorted corner and edge-sharing AlC4 tetrahedra. There are two 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)Al6 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 63°. In the second C site, C(2) is bonded to six equivalent Al(2) atoms to form CAl6 octahedra that share corners with six equivalent C(1)Al5 trigonal bipyramids and edges with six equivalent C(2)Al6 octahedra. is represented by the CIF card [CIF]
data_Al4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.525
_cell_length_b   8.525
_cell_length_c   8.525
_cell_angle_alpha   22.546
_cell_angle_beta   22.546
_cell_angle_gamma   22.546
_symmetry_Int_Tables_number   1
_cell_volume   79.902
_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
  Al  Al0  1  0.870  0.870  0.870  1.0
  Al  Al1  1  0.130  0.130  0.130  1.0
  Al  Al2  1  0.706  0.706  0.706  1.0
  Al  Al3  1  0.294  0.294  0.294  1.0
  C  C4  1  0.783  0.783  0.783  1.0
  C  C5  1  0.217  0.217  0.217  1.0
  C  C6  1  0.000  0.000  0.000  1.0
[/CIF]
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