The compound described by SmF3 crystallizes in the hexagonal P6_3/mcm space group. Sm(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), and eight equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Sm(1) atoms. In the second F site, F(3) is bonded to four equivalent Sm(1) atoms to form distorted FSm4 tetrahedra that share corners with three equivalent F(1)Sm6 octahedra, corners with nineteen equivalent F(3)Sm4 tetrahedra,  an edgeedge with one F(1)Sm6 octahedra, edges with three equivalent F(3)Sm4 tetrahedra,  a faceface with one F(1)Sm6 octahedra, and  a faceface with one F(3)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-64°. In the third F site, F(1) is bonded to six equivalent Sm(1) atoms to form FSm6 octahedra that share corners with eighteen equivalent F(3)Sm4 tetrahedra, edges with six equivalent F(3)Sm4 tetrahedra, faces with two equivalent F(1)Sm6 octahedra, and faces with six equivalent F(3)Sm4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.035
_cell_length_b   7.035
_cell_length_c   6.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.583
_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
  Sm  Sm0  1  0.668  0.668  0.250  1.0
  Sm  Sm1  1  0.000  0.668  0.750  1.0
  Sm  Sm2  1  0.668  0.000  0.750  1.0
  Sm  Sm3  1  0.332  0.000  0.250  1.0
  Sm  Sm4  1  0.000  0.332  0.250  1.0
  Sm  Sm5  1  0.332  0.332  0.750  1.0
  F  F6  1  0.000  0.000  0.500  1.0
  F  F7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.333  0.667  0.250  1.0
  F  F9  1  0.667  0.333  0.750  1.0
  F  F10  1  0.667  0.333  0.250  1.0
  F  F11  1  0.333  0.667  0.750  1.0
  F  F12  1  0.344  0.000  0.917  1.0
  F  F13  1  0.344  0.344  0.417  1.0
  F  F14  1  0.000  0.656  0.417  1.0
  F  F15  1  0.000  0.344  0.917  1.0
  F  F16  1  0.656  0.656  0.917  1.0
  F  F17  1  0.344  0.000  0.583  1.0
  F  F18  1  0.656  0.656  0.583  1.0
  F  F19  1  0.656  0.000  0.417  1.0
  F  F20  1  0.000  0.344  0.583  1.0
  F  F21  1  0.000  0.656  0.083  1.0
  F  F22  1  0.656  0.000  0.083  1.0
  F  F23  1  0.344  0.344  0.083  1.0
[/CIF]
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The compound described by SmF3 crystallizes in the hexagonal P6_3/mcm space group. Sm(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), and eight equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Sm(1) atoms. In the second F site, F(3) is bonded to four equivalent Sm(1) atoms to form distorted FSm4 tetrahedra that share corners with three equivalent F(1)Sm6 octahedra, corners with nineteen equivalent F(3)Sm4 tetrahedra,  an edgeedge with one F(1)Sm6 octahedra, edges with three equivalent F(3)Sm4 tetrahedra,  a faceface with one F(1)Sm6 octahedra, and  a faceface with one F(3)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-64°. In the third F site, F(1) is bonded to six equivalent Sm(1) atoms to form FSm6 octahedra that share corners with eighteen equivalent F(3)Sm4 tetrahedra, edges with six equivalent F(3)Sm4 tetrahedra, faces with two equivalent F(1)Sm6 octahedra, and faces with six equivalent F(3)Sm4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.035
_cell_length_b   7.035
_cell_length_c   6.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.583
_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
  Sm  Sm0  1  0.668  0.668  0.250  1.0
  Sm  Sm1  1  0.000  0.668  0.750  1.0
  Sm  Sm2  1  0.668  0.000  0.750  1.0
  Sm  Sm3  1  0.332  0.000  0.250  1.0
  Sm  Sm4  1  0.000  0.332  0.250  1.0
  Sm  Sm5  1  0.332  0.332  0.750  1.0
  F  F6  1  0.000  0.000  0.500  1.0
  F  F7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.333  0.667  0.250  1.0
  F  F9  1  0.667  0.333  0.750  1.0
  F  F10  1  0.667  0.333  0.250  1.0
  F  F11  1  0.333  0.667  0.750  1.0
  F  F12  1  0.344  0.000  0.917  1.0
  F  F13  1  0.344  0.344  0.417  1.0
  F  F14  1  0.000  0.656  0.417  1.0
  F  F15  1  0.000  0.344  0.917  1.0
  F  F16  1  0.656  0.656  0.917  1.0
  F  F17  1  0.344  0.000  0.583  1.0
  F  F18  1  0.656  0.656  0.583  1.0
  F  F19  1  0.656  0.000  0.417  1.0
  F  F20  1  0.000  0.344  0.583  1.0
  F  F21  1  0.000  0.656  0.083  1.0
  F  F22  1  0.656  0.000  0.083  1.0
  F  F23  1  0.344  0.344  0.083  1.0
[/CIF]
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