The structure described by Ba2ScO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Sc(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form corner-sharing ScO5F octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms to form distorted OBa4Sc2 octahedra that share corners with two equivalent O(1)Ba4Sc2 octahedra, corners with six equivalent O(2)Ba5Sc octahedra, corners with six equivalent F(1)Ba5Sc octahedra, edges with two equivalent O(1)Ba4Sc2 octahedra, faces with two equivalent O(2)Ba5Sc octahedra, faces with two equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the second O site, O(2) is bonded to one Ba(1), four equivalent Ba(2), and one Sc(1) atom to form distorted OBa5Sc octahedra that share  a cornercorner with one F(1)Ba5Sc octahedra, corners with four equivalent O(2)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. F(1) is bonded to one Ba(2), four equivalent Ba(1), and one Sc(1) atom to form distorted FBa5Sc octahedra that share  a cornercorner with one O(2)Ba5Sc octahedra, corners with four equivalent F(1)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. is represented by the CIF card [CIF]
data_Ba2ScO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.415
_cell_length_c   7.415
_cell_angle_alpha   147.401
_cell_angle_beta   147.401
_cell_angle_gamma   46.770
_symmetry_Int_Tables_number   1
_cell_volume   117.891
_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  0.637  0.637  0.000  1.0
  Ba  Ba1  1  0.361  0.361  0.000  1.0
  Sc  Sc2  1  0.987  0.987  0.000  1.0
  O  O3  1  0.006  0.506  0.500  1.0
  O  O4  1  0.506  0.006  0.500  1.0
  O  O5  1  0.838  0.838  0.000  1.0
  F  F6  1  0.165  0.165  0.000  1.0
[/CIF]
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The structure described by Ba2ScO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Sc(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form corner-sharing ScO5F octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms to form distorted OBa4Sc2 octahedra that share corners with two equivalent O(1)Ba4Sc2 octahedra, corners with six equivalent O(2)Ba5Sc octahedra, corners with six equivalent F(1)Ba5Sc octahedra, edges with two equivalent O(1)Ba4Sc2 octahedra, faces with two equivalent O(2)Ba5Sc octahedra, faces with two equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the second O site, O(2) is bonded to one Ba(1), four equivalent Ba(2), and one Sc(1) atom to form distorted OBa5Sc octahedra that share  a cornercorner with one F(1)Ba5Sc octahedra, corners with four equivalent O(2)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. F(1) is bonded to one Ba(2), four equivalent Ba(1), and one Sc(1) atom to form distorted FBa5Sc octahedra that share  a cornercorner with one O(2)Ba5Sc octahedra, corners with four equivalent F(1)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. is represented by the CIF card [CIF]
data_Ba2ScO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.415
_cell_length_c   7.415
_cell_angle_alpha   147.401
_cell_angle_beta   147.401
_cell_angle_gamma   46.770
_symmetry_Int_Tables_number   1
_cell_volume   117.891
_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  0.637  0.637  0.000  1.0
  Ba  Ba1  1  0.361  0.361  0.000  1.0
  Sc  Sc2  1  0.987  0.987  0.000  1.0
  O  O3  1  0.006  0.506  0.500  1.0
  O  O4  1  0.506  0.006  0.500  1.0
  O  O5  1  0.838  0.838  0.000  1.0
  F  F6  1  0.165  0.165  0.000  1.0
[/CIF]
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