The material structure described by YF3 crystallizes in the trigonal P-3c1 space group. Y(1) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(2), and six equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. In the second F site, F(1) is bonded in a 3-coordinate geometry to three equivalent Y(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.759
_cell_length_b   6.759
_cell_length_c   6.944
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.771
_cell_formula_units_Z   6
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
  Y  Y0  1  0.345  0.345  0.750  1.0
  Y  Y1  1  0.655  1.000  0.750  1.0
  Y  Y2  1  1.000  0.655  0.750  1.0
  Y  Y3  1  0.345  0.000  0.250  1.0
  Y  Y4  1  0.000  0.345  0.250  1.0
  Y  Y5  1  0.655  0.655  0.250  1.0
  F  F6  1  0.693  0.626  0.579  1.0
  F  F7  1  0.374  0.067  0.579  1.0
  F  F8  1  0.933  0.307  0.579  1.0
  F  F9  1  0.693  0.067  0.079  1.0
  F  F10  1  0.933  0.626  0.079  1.0
  F  F11  1  0.374  0.307  0.079  1.0
  F  F12  1  0.307  0.374  0.421  1.0
  F  F13  1  0.626  0.933  0.421  1.0
  F  F14  1  0.067  0.693  0.421  1.0
  F  F15  1  0.307  0.933  0.921  1.0
  F  F16  1  0.067  0.374  0.921  1.0
  F  F17  1  0.626  0.693  0.921  1.0
  F  F18  1  0.333  0.667  0.682  1.0
  F  F19  1  0.333  0.667  0.182  1.0
  F  F20  1  0.667  0.333  0.318  1.0
  F  F21  1  0.667  0.333  0.818  1.0
  F  F22  1  0.000  0.000  0.750  1.0
  F  F23  1  1.000  1.000  0.250  1.0
[/CIF]
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The material structure described by YF3 crystallizes in the trigonal P-3c1 space group. Y(1) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(2), and six equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. In the second F site, F(1) is bonded in a 3-coordinate geometry to three equivalent Y(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.759
_cell_length_b   6.759
_cell_length_c   6.944
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.771
_cell_formula_units_Z   6
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
  Y  Y0  1  0.345  0.345  0.750  1.0
  Y  Y1  1  0.655  1.000  0.750  1.0
  Y  Y2  1  1.000  0.655  0.750  1.0
  Y  Y3  1  0.345  0.000  0.250  1.0
  Y  Y4  1  0.000  0.345  0.250  1.0
  Y  Y5  1  0.655  0.655  0.250  1.0
  F  F6  1  0.693  0.626  0.579  1.0
  F  F7  1  0.374  0.067  0.579  1.0
  F  F8  1  0.933  0.307  0.579  1.0
  F  F9  1  0.693  0.067  0.079  1.0
  F  F10  1  0.933  0.626  0.079  1.0
  F  F11  1  0.374  0.307  0.079  1.0
  F  F12  1  0.307  0.374  0.421  1.0
  F  F13  1  0.626  0.933  0.421  1.0
  F  F14  1  0.067  0.693  0.421  1.0
  F  F15  1  0.307  0.933  0.921  1.0
  F  F16  1  0.067  0.374  0.921  1.0
  F  F17  1  0.626  0.693  0.921  1.0
  F  F18  1  0.333  0.667  0.682  1.0
  F  F19  1  0.333  0.667  0.182  1.0
  F  F20  1  0.667  0.333  0.318  1.0
  F  F21  1  0.667  0.333  0.818  1.0
  F  F22  1  0.000  0.000  0.750  1.0
  F  F23  1  1.000  1.000  0.250  1.0
[/CIF]
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