The material structure described by V4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of edge and corner-sharing VN6 octahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent N(2) atoms. Al(1) is bonded to six equivalent V(2) and six equivalent Al(1) atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent Al(1)Al6V6 cuboctahedra, corners with six equivalent N(2)V6 octahedra, edges with six equivalent Al(1)Al6V6 cuboctahedra, edges with six equivalent N(2)V6 octahedra, and faces with six equivalent Al(1)Al6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent V(1) atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N(2) is bonded to three equivalent V(1) and three equivalent V(2) atoms to form NV6 octahedra that share corners with three equivalent Al(1)Al6V6 cuboctahedra, corners with three equivalent N(1)V6 octahedra, edges with three equivalent Al(1)Al6V6 cuboctahedra, edges with three equivalent N(1)V6 octahedra, and edges with six equivalent N(2)V6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_AlV4N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.936
_cell_length_b   2.936
_cell_length_c   22.415
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   167.368
_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
  Al  Al0  1  0.333  0.667  0.250  1.0
  Al  Al1  1  0.667  0.333  0.750  1.0
  V  V2  1  0.333  0.667  0.444  1.0
  V  V3  1  0.667  0.333  0.556  1.0
  V  V4  1  0.667  0.333  0.944  1.0
  V  V5  1  0.333  0.667  0.056  1.0
  V  V6  1  0.000  0.000  0.349  1.0
  V  V7  1  0.000  0.000  0.651  1.0
  V  V8  1  0.000  0.000  0.849  1.0
  V  V9  1  0.000  0.000  0.151  1.0
  N  N10  1  0.000  0.000  0.500  1.0
  N  N11  1  0.000  0.000  0.000  1.0
  N  N12  1  0.667  0.333  0.392  1.0
  N  N13  1  0.333  0.667  0.608  1.0
  N  N14  1  0.333  0.667  0.892  1.0
  N  N15  1  0.667  0.333  0.108  1.0
[/CIF]
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The material structure described by V4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of edge and corner-sharing VN6 octahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent N(2) atoms. Al(1) is bonded to six equivalent V(2) and six equivalent Al(1) atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent Al(1)Al6V6 cuboctahedra, corners with six equivalent N(2)V6 octahedra, edges with six equivalent Al(1)Al6V6 cuboctahedra, edges with six equivalent N(2)V6 octahedra, and faces with six equivalent Al(1)Al6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent V(1) atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N(2) is bonded to three equivalent V(1) and three equivalent V(2) atoms to form NV6 octahedra that share corners with three equivalent Al(1)Al6V6 cuboctahedra, corners with three equivalent N(1)V6 octahedra, edges with three equivalent Al(1)Al6V6 cuboctahedra, edges with three equivalent N(1)V6 octahedra, and edges with six equivalent N(2)V6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_AlV4N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.936
_cell_length_b   2.936
_cell_length_c   22.415
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   167.368
_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
  Al  Al0  1  0.333  0.667  0.250  1.0
  Al  Al1  1  0.667  0.333  0.750  1.0
  V  V2  1  0.333  0.667  0.444  1.0
  V  V3  1  0.667  0.333  0.556  1.0
  V  V4  1  0.667  0.333  0.944  1.0
  V  V5  1  0.333  0.667  0.056  1.0
  V  V6  1  0.000  0.000  0.349  1.0
  V  V7  1  0.000  0.000  0.651  1.0
  V  V8  1  0.000  0.000  0.849  1.0
  V  V9  1  0.000  0.000  0.151  1.0
  N  N10  1  0.000  0.000  0.500  1.0
  N  N11  1  0.000  0.000  0.000  1.0
  N  N12  1  0.667  0.333  0.392  1.0
  N  N13  1  0.333  0.667  0.608  1.0
  N  N14  1  0.333  0.667  0.892  1.0
  N  N15  1  0.667  0.333  0.108  1.0
[/CIF]
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