The material described by ScAlN2 crystallizes in the orthorhombic Pna2_1 space group. Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted ScN4 tetrahedra that share corners with four equivalent Sc(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Sc(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form distorted corner-sharing NSc2Al2 tetrahedra. In the second N site, N(2) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form corner-sharing NSc2Al2 tetrahedra. is represented by the CIF file [CIF]
data_ScAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   6.789
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.637
_cell_formula_units_Z   4
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  0.593  0.876  0.971  1.0
  Sc  Sc1  1  0.407  0.124  0.471  1.0
  Sc  Sc2  1  0.907  0.376  0.471  1.0
  Sc  Sc3  1  0.093  0.624  0.971  1.0
  Al  Al4  1  0.576  0.374  0.987  1.0
  Al  Al5  1  0.424  0.626  0.487  1.0
  Al  Al6  1  0.924  0.874  0.487  1.0
  Al  Al7  1  0.076  0.126  0.987  1.0
  N  N8  1  0.599  0.859  0.399  1.0
  N  N9  1  0.401  0.141  0.899  1.0
  N  N10  1  0.901  0.359  0.899  1.0
  N  N11  1  0.099  0.641  0.399  1.0
  N  N12  1  0.561  0.390  0.364  1.0
  N  N13  1  0.439  0.610  0.864  1.0
  N  N14  1  0.939  0.890  0.864  1.0
  N  N15  1  0.061  0.110  0.364  1.0
[/CIF]
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The material described by ScAlN2 crystallizes in the orthorhombic Pna2_1 space group. Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted ScN4 tetrahedra that share corners with four equivalent Sc(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Sc(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form distorted corner-sharing NSc2Al2 tetrahedra. In the second N site, N(2) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form corner-sharing NSc2Al2 tetrahedra. is represented by the CIF file [CIF]
data_ScAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   6.789
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.637
_cell_formula_units_Z   4
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  0.593  0.876  0.971  1.0
  Sc  Sc1  1  0.407  0.124  0.471  1.0
  Sc  Sc2  1  0.907  0.376  0.471  1.0
  Sc  Sc3  1  0.093  0.624  0.971  1.0
  Al  Al4  1  0.576  0.374  0.987  1.0
  Al  Al5  1  0.424  0.626  0.487  1.0
  Al  Al6  1  0.924  0.874  0.487  1.0
  Al  Al7  1  0.076  0.126  0.987  1.0
  N  N8  1  0.599  0.859  0.399  1.0
  N  N9  1  0.401  0.141  0.899  1.0
  N  N10  1  0.901  0.359  0.899  1.0
  N  N11  1  0.099  0.641  0.399  1.0
  N  N12  1  0.561  0.390  0.364  1.0
  N  N13  1  0.439  0.610  0.864  1.0
  N  N14  1  0.939  0.890  0.864  1.0
  N  N15  1  0.061  0.110  0.364  1.0
[/CIF]
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