The compound described by Y3ScN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form YN6 octahedra that share corners with three equivalent Y(2)N6 octahedra, corners with three equivalent Sc(1)N6 octahedra, edges with three equivalent Y(2)N6 octahedra, edges with three equivalent Sc(1)N6 octahedra, and edges with six equivalent Y(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Y site, Y(2) is bonded to six equivalent N(2) atoms to form a mixture of corner and edge-sharing YN6 octahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded to six equivalent N(1) atoms to form ScN6 octahedra that share corners with six equivalent Y(1)N6 octahedra, edges with six equivalent Y(1)N6 octahedra, and edges with six equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Y(1) and three equivalent Sc(1) atoms to form NY3Sc3 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(2)Y6 octahedra, and edges with nine equivalent N(1)Y3Sc3 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to three equivalent Y(1) and three equivalent Y(2) atoms to form NY6 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(1)Y3Sc3 octahedra, and edges with nine equivalent N(2)Y6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3ScN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.309
_cell_length_b   11.309
_cell_length_c   11.309
_cell_angle_alpha   17.362
_cell_angle_beta   17.362
_cell_angle_gamma   17.362
_symmetry_Int_Tables_number   1
_cell_volume   112.401
_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
  Y  Y0  1  0.252  0.252  0.252  1.0
  Y  Y1  1  0.500  0.500  0.500  1.0
  Y  Y2  1  0.748  0.748  0.748  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.371  0.371  0.371  1.0
  N  N5  1  0.124  0.124  0.124  1.0
  N  N6  1  0.629  0.629  0.629  1.0
  N  N7  1  0.876  0.876  0.876  1.0
[/CIF]
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The compound described by Y3ScN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form YN6 octahedra that share corners with three equivalent Y(2)N6 octahedra, corners with three equivalent Sc(1)N6 octahedra, edges with three equivalent Y(2)N6 octahedra, edges with three equivalent Sc(1)N6 octahedra, and edges with six equivalent Y(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Y site, Y(2) is bonded to six equivalent N(2) atoms to form a mixture of corner and edge-sharing YN6 octahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded to six equivalent N(1) atoms to form ScN6 octahedra that share corners with six equivalent Y(1)N6 octahedra, edges with six equivalent Y(1)N6 octahedra, and edges with six equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Y(1) and three equivalent Sc(1) atoms to form NY3Sc3 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(2)Y6 octahedra, and edges with nine equivalent N(1)Y3Sc3 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to three equivalent Y(1) and three equivalent Y(2) atoms to form NY6 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(1)Y3Sc3 octahedra, and edges with nine equivalent N(2)Y6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3ScN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.309
_cell_length_b   11.309
_cell_length_c   11.309
_cell_angle_alpha   17.362
_cell_angle_beta   17.362
_cell_angle_gamma   17.362
_symmetry_Int_Tables_number   1
_cell_volume   112.401
_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
  Y  Y0  1  0.252  0.252  0.252  1.0
  Y  Y1  1  0.500  0.500  0.500  1.0
  Y  Y2  1  0.748  0.748  0.748  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.371  0.371  0.371  1.0
  N  N5  1  0.124  0.124  0.124  1.0
  N  N6  1  0.629  0.629  0.629  1.0
  N  N7  1  0.876  0.876  0.876  1.0
[/CIF]
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