The material structure described by Ba3ScCO3F7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent F(1), and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to three equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Sc(1) is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O(2), one F(2), and four equivalent F(3) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Sc(1) and one C(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with two equivalent F(1)Ba4 tetrahedra, corners with twelve equivalent F(3)Ba3Sc tetrahedra, edges with two equivalent F(3)Ba3Sc tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. In the second F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one Sc(1) atom. In the third F site, F(3) is bonded to one Ba(2), two equivalent Ba(1), and one Sc(1) atom to form distorted FBa3Sc tetrahedra that share corners with four equivalent F(3)Ba3Sc tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with four equivalent F(3)Ba3Sc tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3ScCO3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   6.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.711
_symmetry_Int_Tables_number   1
_cell_volume   483.612
_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
  Ba  Ba0  1  0.603  0.845  0.750  1.0
  Ba  Ba1  1  0.845  0.603  0.250  1.0
  Ba  Ba2  1  0.155  0.397  0.750  1.0
  Ba  Ba3  1  0.905  0.095  0.250  1.0
  Ba  Ba4  1  0.095  0.905  0.750  1.0
  Ba  Ba5  1  0.397  0.155  0.250  1.0
  Sc  Sc6  1  0.730  0.270  0.750  1.0
  Sc  Sc7  1  0.270  0.730  0.250  1.0
  C  C8  1  0.536  0.464  0.750  1.0
  C  C9  1  0.464  0.536  0.250  1.0
  O  O10  1  0.442  0.558  0.750  1.0
  O  O11  1  0.508  0.683  0.250  1.0
  O  O12  1  0.683  0.508  0.750  1.0
  O  O13  1  0.492  0.317  0.750  1.0
  O  O14  1  0.558  0.442  0.250  1.0
  O  O15  1  0.317  0.492  0.250  1.0
  F  F16  1  0.161  0.161  0.500  1.0
  F  F17  1  0.885  0.115  0.750  1.0
  F  F18  1  0.115  0.885  0.250  1.0
  F  F19  1  0.839  0.839  0.500  1.0
  F  F20  1  0.641  0.118  0.506  1.0
  F  F21  1  0.118  0.641  0.494  1.0
  F  F22  1  0.882  0.359  0.994  1.0
  F  F23  1  0.882  0.359  0.506  1.0
  F  F24  1  0.641  0.118  0.994  1.0
  F  F25  1  0.359  0.882  0.006  1.0
  F  F26  1  0.839  0.839  0.000  1.0
  F  F27  1  0.161  0.161  0.000  1.0
  F  F28  1  0.118  0.641  0.006  1.0
  F  F29  1  0.359  0.882  0.494  1.0
[/CIF]
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The material structure described by Ba3ScCO3F7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent F(1), and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to three equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Sc(1) is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O(2), one F(2), and four equivalent F(3) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Sc(1) and one C(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with two equivalent F(1)Ba4 tetrahedra, corners with twelve equivalent F(3)Ba3Sc tetrahedra, edges with two equivalent F(3)Ba3Sc tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. In the second F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one Sc(1) atom. In the third F site, F(3) is bonded to one Ba(2), two equivalent Ba(1), and one Sc(1) atom to form distorted FBa3Sc tetrahedra that share corners with four equivalent F(3)Ba3Sc tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with four equivalent F(3)Ba3Sc tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3ScCO3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.960
_cell_length_b   8.960
_cell_length_c   6.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.711
_symmetry_Int_Tables_number   1
_cell_volume   483.612
_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
  Ba  Ba0  1  0.603  0.845  0.750  1.0
  Ba  Ba1  1  0.845  0.603  0.250  1.0
  Ba  Ba2  1  0.155  0.397  0.750  1.0
  Ba  Ba3  1  0.905  0.095  0.250  1.0
  Ba  Ba4  1  0.095  0.905  0.750  1.0
  Ba  Ba5  1  0.397  0.155  0.250  1.0
  Sc  Sc6  1  0.730  0.270  0.750  1.0
  Sc  Sc7  1  0.270  0.730  0.250  1.0
  C  C8  1  0.536  0.464  0.750  1.0
  C  C9  1  0.464  0.536  0.250  1.0
  O  O10  1  0.442  0.558  0.750  1.0
  O  O11  1  0.508  0.683  0.250  1.0
  O  O12  1  0.683  0.508  0.750  1.0
  O  O13  1  0.492  0.317  0.750  1.0
  O  O14  1  0.558  0.442  0.250  1.0
  O  O15  1  0.317  0.492  0.250  1.0
  F  F16  1  0.161  0.161  0.500  1.0
  F  F17  1  0.885  0.115  0.750  1.0
  F  F18  1  0.115  0.885  0.250  1.0
  F  F19  1  0.839  0.839  0.500  1.0
  F  F20  1  0.641  0.118  0.506  1.0
  F  F21  1  0.118  0.641  0.494  1.0
  F  F22  1  0.882  0.359  0.994  1.0
  F  F23  1  0.882  0.359  0.506  1.0
  F  F24  1  0.641  0.118  0.994  1.0
  F  F25  1  0.359  0.882  0.006  1.0
  F  F26  1  0.839  0.839  0.000  1.0
  F  F27  1  0.161  0.161  0.000  1.0
  F  F28  1  0.118  0.641  0.006  1.0
  F  F29  1  0.359  0.882  0.494  1.0
[/CIF]
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