The crystal structure described by Ba2ScTi2BiO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded to one O(2), three equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with five equivalent Bi(1)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sc(1)O6 octahedra, and faces with six equivalent Ti(1)O6 octahedra. Sc(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with two equivalent Bi(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms to form distorted BiO12 cuboctahedra that share corners with two equivalent Bi(1)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sc(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to three equivalent Ba(1), two equivalent Ti(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), one Sc(1), one Ti(1), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the CIF file [CIF]
data_Ba2ScTi2BiO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.007
_cell_length_b   9.007
_cell_length_c   4.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   142.591
_symmetry_Int_Tables_number   1
_cell_volume   199.274
_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
  Ba  Ba0  1  0.667  0.333  0.000  1.0
  Ba  Ba1  1  0.333  0.667  0.000  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.166  0.834  0.500  1.0
  Ti  Ti4  1  0.834  0.166  0.500  1.0
  Bi  Bi5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.164  0.836  0.000  1.0
  O  O7  1  0.836  0.164  0.000  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.311  0.146  0.500  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.689  0.854  0.500  1.0
  O  O12  1  0.500  0.000  0.500  1.0
  O  O13  1  0.146  0.311  0.500  1.0
  O  O14  1  0.854  0.689  0.500  1.0
[/CIF]
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The crystal structure described by Ba2ScTi2BiO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded to one O(2), three equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with five equivalent Bi(1)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sc(1)O6 octahedra, and faces with six equivalent Ti(1)O6 octahedra. Sc(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with two equivalent Bi(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms to form distorted BiO12 cuboctahedra that share corners with two equivalent Bi(1)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sc(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to three equivalent Ba(1), two equivalent Ti(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), one Sc(1), one Ti(1), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the CIF file [CIF]
data_Ba2ScTi2BiO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.007
_cell_length_b   9.007
_cell_length_c   4.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   142.591
_symmetry_Int_Tables_number   1
_cell_volume   199.274
_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
  Ba  Ba0  1  0.667  0.333  0.000  1.0
  Ba  Ba1  1  0.333  0.667  0.000  1.0
  Sc  Sc2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.166  0.834  0.500  1.0
  Ti  Ti4  1  0.834  0.166  0.500  1.0
  Bi  Bi5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.164  0.836  0.000  1.0
  O  O7  1  0.836  0.164  0.000  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.311  0.146  0.500  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.689  0.854  0.500  1.0
  O  O12  1  0.500  0.000  0.500  1.0
  O  O13  1  0.146  0.311  0.500  1.0
  O  O14  1  0.854  0.689  0.500  1.0
[/CIF]
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