The material described by TmSeF crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to two equivalent Se(1) and six equivalent F(1,2) atoms to form TmSe2F6 hexagonal bipyramids that share corners with six equivalent Tm(2)Se6 octahedra and edges with six equivalent Tm(1)Se2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the second Tm site, Tm(2) is bonded to six equivalent Se(1) atoms to form TmSe6 octahedra that share corners with six equivalent Tm(1)Se2F6 hexagonal bipyramids and edges with six equivalent Tm(2)Se6 octahedra. Se(1) is bonded in a rectangular see-saw-like geometry to one Tm(1) and three equivalent Tm(2) atoms. F(1,2) is bonded in a trigonal planar geometry to three equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_TmSeF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.005
_cell_length_b   4.005
_cell_length_c   17.532
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.586
_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
  Tm  Tm0  1  0.333  0.667  0.250  1.0
  Tm  Tm1  1  0.667  0.333  0.750  1.0
  Tm  Tm2  1  0.000  0.000  0.000  1.0
  Tm  Tm3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.333  0.667  0.089  1.0
  Se  Se5  1  0.667  0.333  0.911  1.0
  Se  Se6  1  0.667  0.333  0.589  1.0
  Se  Se7  1  0.333  0.667  0.411  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.667  0.333  0.250  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.000  0.000  0.750  1.0
[/CIF]
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The material described by TmSeF crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to two equivalent Se(1) and six equivalent F(1,2) atoms to form TmSe2F6 hexagonal bipyramids that share corners with six equivalent Tm(2)Se6 octahedra and edges with six equivalent Tm(1)Se2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the second Tm site, Tm(2) is bonded to six equivalent Se(1) atoms to form TmSe6 octahedra that share corners with six equivalent Tm(1)Se2F6 hexagonal bipyramids and edges with six equivalent Tm(2)Se6 octahedra. Se(1) is bonded in a rectangular see-saw-like geometry to one Tm(1) and three equivalent Tm(2) atoms. F(1,2) is bonded in a trigonal planar geometry to three equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_TmSeF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.005
_cell_length_b   4.005
_cell_length_c   17.532
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.586
_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
  Tm  Tm0  1  0.333  0.667  0.250  1.0
  Tm  Tm1  1  0.667  0.333  0.750  1.0
  Tm  Tm2  1  0.000  0.000  0.000  1.0
  Tm  Tm3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.333  0.667  0.089  1.0
  Se  Se5  1  0.667  0.333  0.911  1.0
  Se  Se6  1  0.667  0.333  0.589  1.0
  Se  Se7  1  0.333  0.667  0.411  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.667  0.333  0.250  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.000  0.000  0.750  1.0
[/CIF]
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