The material structure described by YScO3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded to six equivalent O(1) atoms to form distorted YO6 octahedra that share corners with six equivalent Sc(1)O5 trigonal bipyramids and edges with six equivalent Y(1)O6 octahedra. Sc(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form ScO5 trigonal bipyramids that share corners with six equivalent Y(1)O6 octahedra and corners with six equivalent Sc(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Sc(1) atom to form a mixture of corner and edge-sharing OY3Sc tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_YScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.591
_cell_length_b   3.591
_cell_length_c   12.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.941
_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
  Y  Y0  1  0.000  0.000  0.000  1.0
  Y  Y1  1  0.000  0.000  0.500  1.0
  Sc  Sc2  1  0.333  0.667  0.250  1.0
  Sc  Sc3  1  0.667  0.333  0.750  1.0
  O  O4  1  0.333  0.667  0.083  1.0
  O  O5  1  0.333  0.667  0.417  1.0
  O  O6  1  0.000  0.000  0.250  1.0
  O  O7  1  0.000  0.000  0.750  1.0
  O  O8  1  0.667  0.333  0.917  1.0
  O  O9  1  0.667  0.333  0.583  1.0
[/CIF]
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The material structure described by YScO3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded to six equivalent O(1) atoms to form distorted YO6 octahedra that share corners with six equivalent Sc(1)O5 trigonal bipyramids and edges with six equivalent Y(1)O6 octahedra. Sc(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form ScO5 trigonal bipyramids that share corners with six equivalent Y(1)O6 octahedra and corners with six equivalent Sc(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Y(1) and one Sc(1) atom to form a mixture of corner and edge-sharing OY3Sc tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_YScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.591
_cell_length_b   3.591
_cell_length_c   12.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.941
_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
  Y  Y0  1  0.000  0.000  0.000  1.0
  Y  Y1  1  0.000  0.000  0.500  1.0
  Sc  Sc2  1  0.333  0.667  0.250  1.0
  Sc  Sc3  1  0.667  0.333  0.750  1.0
  O  O4  1  0.333  0.667  0.083  1.0
  O  O5  1  0.333  0.667  0.417  1.0
  O  O6  1  0.000  0.000  0.250  1.0
  O  O7  1  0.000  0.000  0.750  1.0
  O  O8  1  0.667  0.333  0.917  1.0
  O  O9  1  0.667  0.333  0.583  1.0
[/CIF]
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