The material described by ScOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sc(1) is bonded to four equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing ScO4F3 pentagonal bipyramids. O(1) is bonded to four equivalent Sc(1) atoms to form a mixture of edge and corner-sharing OSc4 tetrahedra. F(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_ScOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.184
_cell_length_c   5.250
_cell_angle_alpha   99.860
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.247
_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  0.528  0.692  0.288  1.0
  Sc  Sc1  1  0.028  0.308  0.212  1.0
  Sc  Sc2  1  0.472  0.308  0.712  1.0
  Sc  Sc3  1  0.972  0.692  0.788  1.0
  O  O4  1  0.254  0.544  0.012  1.0
  O  O5  1  0.754  0.456  0.488  1.0
  O  O6  1  0.746  0.456  0.988  1.0
  O  O7  1  0.246  0.544  0.512  1.0
  F  F8  1  0.675  0.943  0.658  1.0
  F  F9  1  0.175  0.057  0.842  1.0
  F  F10  1  0.325  0.057  0.342  1.0
  F  F11  1  0.825  0.943  0.158  1.0
[/CIF]
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The material described by ScOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sc(1) is bonded to four equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing ScO4F3 pentagonal bipyramids. O(1) is bonded to four equivalent Sc(1) atoms to form a mixture of edge and corner-sharing OSc4 tetrahedra. F(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_ScOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.184
_cell_length_c   5.250
_cell_angle_alpha   99.860
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.247
_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  0.528  0.692  0.288  1.0
  Sc  Sc1  1  0.028  0.308  0.212  1.0
  Sc  Sc2  1  0.472  0.308  0.712  1.0
  Sc  Sc3  1  0.972  0.692  0.788  1.0
  O  O4  1  0.254  0.544  0.012  1.0
  O  O5  1  0.754  0.456  0.488  1.0
  O  O6  1  0.746  0.456  0.988  1.0
  O  O7  1  0.246  0.544  0.512  1.0
  F  F8  1  0.675  0.943  0.658  1.0
  F  F9  1  0.175  0.057  0.842  1.0
  F  F10  1  0.325  0.057  0.342  1.0
  F  F11  1  0.825  0.943  0.158  1.0
[/CIF]
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