The material structure described by Cr2AlN3 crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to one N(2) and four equivalent N(1) atoms to form CrN5 trigonal bipyramids that share corners with three equivalent Al(1)N5 trigonal bipyramids, corners with five equivalent Cr(1)N5 trigonal bipyramids, edges with two equivalent Al(1)N5 trigonal bipyramids, and edges with four equivalent Cr(1)N5 trigonal bipyramids. Al(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form AlN5 trigonal bipyramids that share corners with two equivalent Al(1)N5 trigonal bipyramids, corners with six equivalent Cr(1)N5 trigonal bipyramids, edges with two equivalent Al(1)N5 trigonal bipyramids, and edges with four equivalent Cr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Cr(1) and three equivalent Al(1) atoms to form NAl3Cr2 trigonal bipyramids that share corners with two equivalent N(2)Al3Cr2 trigonal bipyramids, corners with six equivalent N(1)AlCr4 trigonal bipyramids, edges with two equivalent N(2)Al3Cr2 trigonal bipyramids, and edges with four equivalent N(1)AlCr4 trigonal bipyramids. In the second N site, N(1) is bonded to four equivalent Cr(1) and one Al(1) atom to form NAlCr4 trigonal bipyramids that share corners with three equivalent N(2)Al3Cr2 trigonal bipyramids, corners with five equivalent N(1)AlCr4 trigonal bipyramids, edges with two equivalent N(2)Al3Cr2 trigonal bipyramids, and edges with four equivalent N(1)AlCr4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCr2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.638
_cell_length_c   3.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.036
_symmetry_Int_Tables_number   1
_cell_volume   117.536
_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  0.000  0.663  0.429  1.0
  Al  Al1  1  0.000  0.337  0.929  1.0
  Cr  Cr2  1  0.362  0.339  0.429  1.0
  Cr  Cr3  1  0.638  0.977  0.429  1.0
  Cr  Cr4  1  0.638  0.661  0.929  1.0
  Cr  Cr5  1  0.362  0.023  0.929  1.0
  N  N6  1  0.318  0.340  0.929  1.0
  N  N7  1  0.682  0.022  0.929  1.0
  N  N8  1  0.682  0.660  0.429  1.0
  N  N9  1  0.318  0.978  0.429  1.0
  N  N10  1  0.000  0.680  0.929  1.0
  N  N11  1  0.000  0.320  0.429  1.0
[/CIF]
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The material structure described by Cr2AlN3 crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to one N(2) and four equivalent N(1) atoms to form CrN5 trigonal bipyramids that share corners with three equivalent Al(1)N5 trigonal bipyramids, corners with five equivalent Cr(1)N5 trigonal bipyramids, edges with two equivalent Al(1)N5 trigonal bipyramids, and edges with four equivalent Cr(1)N5 trigonal bipyramids. Al(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form AlN5 trigonal bipyramids that share corners with two equivalent Al(1)N5 trigonal bipyramids, corners with six equivalent Cr(1)N5 trigonal bipyramids, edges with two equivalent Al(1)N5 trigonal bipyramids, and edges with four equivalent Cr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Cr(1) and three equivalent Al(1) atoms to form NAl3Cr2 trigonal bipyramids that share corners with two equivalent N(2)Al3Cr2 trigonal bipyramids, corners with six equivalent N(1)AlCr4 trigonal bipyramids, edges with two equivalent N(2)Al3Cr2 trigonal bipyramids, and edges with four equivalent N(1)AlCr4 trigonal bipyramids. In the second N site, N(1) is bonded to four equivalent Cr(1) and one Al(1) atom to form NAlCr4 trigonal bipyramids that share corners with three equivalent N(2)Al3Cr2 trigonal bipyramids, corners with five equivalent N(1)AlCr4 trigonal bipyramids, edges with two equivalent N(2)Al3Cr2 trigonal bipyramids, and edges with four equivalent N(1)AlCr4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCr2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.638
_cell_length_c   3.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.036
_symmetry_Int_Tables_number   1
_cell_volume   117.536
_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  0.000  0.663  0.429  1.0
  Al  Al1  1  0.000  0.337  0.929  1.0
  Cr  Cr2  1  0.362  0.339  0.429  1.0
  Cr  Cr3  1  0.638  0.977  0.429  1.0
  Cr  Cr4  1  0.638  0.661  0.929  1.0
  Cr  Cr5  1  0.362  0.023  0.929  1.0
  N  N6  1  0.318  0.340  0.929  1.0
  N  N7  1  0.682  0.022  0.929  1.0
  N  N8  1  0.682  0.660  0.429  1.0
  N  N9  1  0.318  0.978  0.429  1.0
  N  N10  1  0.000  0.680  0.929  1.0
  N  N11  1  0.000  0.320  0.429  1.0
[/CIF]
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