The material structure described by ScF3 crystallizes in the monoclinic C2 space group. Sc(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted corner-sharing ScF6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_ScF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.870
_cell_length_b   3.870
_cell_length_c   4.073
_cell_angle_alpha   75.503
_cell_angle_beta   75.503
_cell_angle_gamma   106.727
_symmetry_Int_Tables_number   1
_cell_volume   53.022
_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
  Sc  Sc0  1  0.989  0.011  0.000  1.0
  F  F1  1  0.903  0.459  0.148  1.0
  F  F2  1  0.541  0.097  0.852  1.0
  F  F3  1  0.067  0.933  0.500  1.0
[/CIF]
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The material structure described by ScF3 crystallizes in the monoclinic C2 space group. Sc(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted corner-sharing ScF6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_ScF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.870
_cell_length_b   3.870
_cell_length_c   4.073
_cell_angle_alpha   75.503
_cell_angle_beta   75.503
_cell_angle_gamma   106.727
_symmetry_Int_Tables_number   1
_cell_volume   53.022
_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
  Sc  Sc0  1  0.989  0.011  0.000  1.0
  F  F1  1  0.903  0.459  0.148  1.0
  F  F2  1  0.541  0.097  0.852  1.0
  F  F3  1  0.067  0.933  0.500  1.0
[/CIF]
.