The material described by Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the third Sc site, Sc(3) is bonded to six equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. O(1) is bonded to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms to form a mixture of corner and edge-sharing OSc4 trigonal pyramids. is represented by the CIF file [CIF]
data_Sc2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   5.816
_cell_length_c   5.400
_cell_angle_alpha   117.664
_cell_angle_beta   60.000
_cell_angle_gamma   117.664
_symmetry_Int_Tables_number   1
_cell_volume   123.981
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.300  0.900  0.300  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.700  0.100  0.700  1.0
  O  O4  1  0.287  0.782  0.611  1.0
  O  O5  1  0.389  0.218  0.116  1.0
  O  O6  1  0.116  0.218  0.713  1.0
  O  O7  1  0.884  0.782  0.287  1.0
  O  O8  1  0.611  0.782  0.884  1.0
  O  O9  1  0.713  0.218  0.389  1.0
[/CIF]
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The material described by Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the third Sc site, Sc(3) is bonded to six equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. O(1) is bonded to one Sc(1), one Sc(3), and two equivalent Sc(2) atoms to form a mixture of corner and edge-sharing OSc4 trigonal pyramids. is represented by the CIF file [CIF]
data_Sc2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   5.816
_cell_length_c   5.400
_cell_angle_alpha   117.664
_cell_angle_beta   60.000
_cell_angle_gamma   117.664
_symmetry_Int_Tables_number   1
_cell_volume   123.981
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.300  0.900  0.300  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.700  0.100  0.700  1.0
  O  O4  1  0.287  0.782  0.611  1.0
  O  O5  1  0.389  0.218  0.116  1.0
  O  O6  1  0.116  0.218  0.713  1.0
  O  O7  1  0.884  0.782  0.287  1.0
  O  O8  1  0.611  0.782  0.884  1.0
  O  O9  1  0.713  0.218  0.389  1.0
[/CIF]
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