The material structure described by BiScO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Sc(1), one Sc(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Sc(1), one Sc(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OSc2Bi2 tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Sc(1), one Sc(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_ScBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.796
_cell_length_c   10.143
_cell_angle_alpha   73.791
_cell_angle_beta   73.791
_cell_angle_gamma   61.123
_symmetry_Int_Tables_number   1
_cell_volume   282.201
_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  0.000  0.500  0.000  1.0
  Sc  Sc1  1  0.250  0.750  0.250  1.0
  Sc  Sc2  1  0.500  0.000  0.500  1.0
  Sc  Sc3  1  0.750  0.250  0.750  1.0
  Bi  Bi4  1  0.954  0.313  0.367  1.0
  Bi  Bi5  1  0.313  0.954  0.867  1.0
  Bi  Bi6  1  0.046  0.687  0.633  1.0
  Bi  Bi7  1  0.687  0.046  0.133  1.0
  O  O8  1  0.117  0.175  0.164  1.0
  O  O9  1  0.107  0.731  0.081  1.0
  O  O10  1  0.687  0.628  0.636  1.0
  O  O11  1  0.825  0.883  0.336  1.0
  O  O12  1  0.372  0.313  0.864  1.0
  O  O13  1  0.313  0.372  0.364  1.0
  O  O14  1  0.731  0.107  0.581  1.0
  O  O15  1  0.269  0.893  0.419  1.0
  O  O16  1  0.883  0.825  0.836  1.0
  O  O17  1  0.628  0.687  0.136  1.0
  O  O18  1  0.893  0.269  0.919  1.0
  O  O19  1  0.175  0.117  0.664  1.0
[/CIF]
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The material structure described by BiScO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Sc(1), one Sc(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Sc(1), one Sc(2), and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OSc2Bi2 tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Sc(1), one Sc(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_ScBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.796
_cell_length_c   10.143
_cell_angle_alpha   73.791
_cell_angle_beta   73.791
_cell_angle_gamma   61.123
_symmetry_Int_Tables_number   1
_cell_volume   282.201
_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  0.000  0.500  0.000  1.0
  Sc  Sc1  1  0.250  0.750  0.250  1.0
  Sc  Sc2  1  0.500  0.000  0.500  1.0
  Sc  Sc3  1  0.750  0.250  0.750  1.0
  Bi  Bi4  1  0.954  0.313  0.367  1.0
  Bi  Bi5  1  0.313  0.954  0.867  1.0
  Bi  Bi6  1  0.046  0.687  0.633  1.0
  Bi  Bi7  1  0.687  0.046  0.133  1.0
  O  O8  1  0.117  0.175  0.164  1.0
  O  O9  1  0.107  0.731  0.081  1.0
  O  O10  1  0.687  0.628  0.636  1.0
  O  O11  1  0.825  0.883  0.336  1.0
  O  O12  1  0.372  0.313  0.864  1.0
  O  O13  1  0.313  0.372  0.364  1.0
  O  O14  1  0.731  0.107  0.581  1.0
  O  O15  1  0.269  0.893  0.419  1.0
  O  O16  1  0.883  0.825  0.836  1.0
  O  O17  1  0.628  0.687  0.136  1.0
  O  O18  1  0.893  0.269  0.919  1.0
  O  O19  1  0.175  0.117  0.664  1.0
[/CIF]
.