The structure described by ScAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Sc(1) is bonded to six N(1,1) atoms to form ScN6 octahedra that share corners with two equivalent Al(1)N6 octahedra, corners with four equivalent Sc(1)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Al(1) is bonded to six N(1,1) atoms to form AlN6 octahedra that share corners with two equivalent Sc(1)N6 octahedra, corners with four equivalent Al(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_ScAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.398
_cell_length_b   4.400
_cell_length_c   5.225
_cell_angle_alpha   114.898
_cell_angle_beta   114.889
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.247
_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
  Sc  Sc0  1  0.625  0.875  0.750  1.0
  Sc  Sc1  1  0.375  0.125  0.250  1.0
  Al  Al2  1  0.125  0.375  0.750  1.0
  Al  Al3  1  0.875  0.625  0.250  1.0
  N  N4  1  0.363  0.613  0.225  1.0
  N  N5  1  0.637  0.387  0.775  1.0
  N  N6  1  0.887  0.137  0.275  1.0
  N  N7  1  0.113  0.863  0.725  1.0
[/CIF]
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The structure described by ScAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Sc(1) is bonded to six N(1,1) atoms to form ScN6 octahedra that share corners with two equivalent Al(1)N6 octahedra, corners with four equivalent Sc(1)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Al(1) is bonded to six N(1,1) atoms to form AlN6 octahedra that share corners with two equivalent Sc(1)N6 octahedra, corners with four equivalent Al(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_ScAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.398
_cell_length_b   4.400
_cell_length_c   5.225
_cell_angle_alpha   114.898
_cell_angle_beta   114.889
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.247
_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
  Sc  Sc0  1  0.625  0.875  0.750  1.0
  Sc  Sc1  1  0.375  0.125  0.250  1.0
  Al  Al2  1  0.125  0.375  0.750  1.0
  Al  Al3  1  0.875  0.625  0.250  1.0
  N  N4  1  0.363  0.613  0.225  1.0
  N  N5  1  0.637  0.387  0.775  1.0
  N  N6  1  0.887  0.137  0.275  1.0
  N  N7  1  0.113  0.863  0.725  1.0
[/CIF]
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