The compound described by Th2Fe17H3 crystallizes in the trigonal R-3m space group. Th(1) is bonded in a distorted trigonal planar geometry to one Fe(4), three equivalent Fe(1), and three equivalent H(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Th(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms to form FeTh2Fe10 cuboctahedra that share corners with four equivalent Fe(1)Th2Fe10 cuboctahedra, corners with two equivalent H(1)Th2Fe4 octahedra, faces with four equivalent Fe(1)Th2Fe10 cuboctahedra, and faces with four equivalent H(1)Th2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(4), and one H(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(4), two equivalent Fe(1), and one H(1) atom. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Th(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. H(1) is bonded to two equivalent Th(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form HTh2Fe4 octahedra that share corners with two equivalent Fe(1)Th2Fe10 cuboctahedra, corners with four equivalent H(1)Th2Fe4 octahedra, and faces with four equivalent Fe(1)Th2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the CIF file [CIF]
data_Th2Fe17H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.463
_cell_length_c   6.463
_cell_angle_alpha   83.860
_cell_angle_beta   83.860
_cell_angle_gamma   83.860
_symmetry_Int_Tables_number   1
_cell_volume   265.633
_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
  Th  Th0  1  0.659  0.659  0.659  1.0
  Th  Th1  1  0.341  0.341  0.341  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.717  0.283  0.000  1.0
  Fe  Fe6  1  0.000  0.717  0.283  1.0
  Fe  Fe7  1  0.283  0.000  0.717  1.0
  Fe  Fe8  1  0.000  0.283  0.717  1.0
  Fe  Fe9  1  0.717  0.000  0.283  1.0
  Fe  Fe10  1  0.283  0.717  0.000  1.0
  Fe  Fe11  1  0.341  0.341  0.846  1.0
  Fe  Fe12  1  0.846  0.341  0.341  1.0
  Fe  Fe13  1  0.341  0.846  0.341  1.0
  Fe  Fe14  1  0.659  0.659  0.154  1.0
  Fe  Fe15  1  0.154  0.659  0.659  1.0
  Fe  Fe16  1  0.659  0.154  0.659  1.0
  Fe  Fe17  1  0.905  0.905  0.905  1.0
  Fe  Fe18  1  0.095  0.095  0.095  1.0
  H  H19  1  0.500  0.500  0.000  1.0
  H  H20  1  0.000  0.500  0.500  1.0
  H  H21  1  0.500  0.000  0.500  1.0
[/CIF]
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The compound described by Th2Fe17H3 crystallizes in the trigonal R-3m space group. Th(1) is bonded in a distorted trigonal planar geometry to one Fe(4), three equivalent Fe(1), and three equivalent H(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Th(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms to form FeTh2Fe10 cuboctahedra that share corners with four equivalent Fe(1)Th2Fe10 cuboctahedra, corners with two equivalent H(1)Th2Fe4 octahedra, faces with four equivalent Fe(1)Th2Fe10 cuboctahedra, and faces with four equivalent H(1)Th2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(4), and one H(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(4), two equivalent Fe(1), and one H(1) atom. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Th(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. H(1) is bonded to two equivalent Th(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form HTh2Fe4 octahedra that share corners with two equivalent Fe(1)Th2Fe10 cuboctahedra, corners with four equivalent H(1)Th2Fe4 octahedra, and faces with four equivalent Fe(1)Th2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the CIF file [CIF]
data_Th2Fe17H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.463
_cell_length_c   6.463
_cell_angle_alpha   83.860
_cell_angle_beta   83.860
_cell_angle_gamma   83.860
_symmetry_Int_Tables_number   1
_cell_volume   265.633
_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
  Th  Th0  1  0.659  0.659  0.659  1.0
  Th  Th1  1  0.341  0.341  0.341  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.717  0.283  0.000  1.0
  Fe  Fe6  1  0.000  0.717  0.283  1.0
  Fe  Fe7  1  0.283  0.000  0.717  1.0
  Fe  Fe8  1  0.000  0.283  0.717  1.0
  Fe  Fe9  1  0.717  0.000  0.283  1.0
  Fe  Fe10  1  0.283  0.717  0.000  1.0
  Fe  Fe11  1  0.341  0.341  0.846  1.0
  Fe  Fe12  1  0.846  0.341  0.341  1.0
  Fe  Fe13  1  0.341  0.846  0.341  1.0
  Fe  Fe14  1  0.659  0.659  0.154  1.0
  Fe  Fe15  1  0.154  0.659  0.659  1.0
  Fe  Fe16  1  0.659  0.154  0.659  1.0
  Fe  Fe17  1  0.905  0.905  0.905  1.0
  Fe  Fe18  1  0.095  0.095  0.095  1.0
  H  H19  1  0.500  0.500  0.000  1.0
  H  H20  1  0.000  0.500  0.500  1.0
  H  H21  1  0.500  0.000  0.500  1.0
[/CIF]
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