The structure described by ThZr2H7 crystallizes in the cubic Fd-3m space group. Th(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent H(2) and six equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Th(1) and two equivalent Zr(1) atoms. In the second H site, H(2) is bonded to four equivalent Zr(1) atoms to form corner-sharing HZr4 tetrahedra. is represented by the CIF card [CIF]
data_ThZr2H7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   6.614
_cell_length_c   6.614
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   204.599
_cell_formula_units_Z   2
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  0.250  0.250  0.250  1.0
  Th  Th1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.125  0.625  1.0
  Zr  Zr4  1  0.125  0.625  0.625  1.0
  Zr  Zr5  1  0.625  0.625  0.625  1.0
  H  H6  1  0.752  0.248  0.752  1.0
  H  H7  1  0.002  0.498  0.002  1.0
  H  H8  1  0.752  0.752  0.248  1.0
  H  H9  1  0.248  0.752  0.752  1.0
  H  H10  1  0.752  0.248  0.248  1.0
  H  H11  1  0.248  0.248  0.752  1.0
  H  H12  1  0.500  0.500  0.500  1.0
  H  H13  1  0.750  0.750  0.750  1.0
  H  H14  1  0.248  0.752  0.248  1.0
  H  H15  1  0.498  0.002  0.002  1.0
  H  H16  1  0.002  0.498  0.498  1.0
  H  H17  1  0.498  0.002  0.498  1.0
  H  H18  1  0.002  0.002  0.498  1.0
  H  H19  1  0.498  0.498  0.002  1.0
[/CIF]
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The structure described by ThZr2H7 crystallizes in the cubic Fd-3m space group. Th(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent H(2) and six equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Th(1) and two equivalent Zr(1) atoms. In the second H site, H(2) is bonded to four equivalent Zr(1) atoms to form corner-sharing HZr4 tetrahedra. is represented by the CIF card [CIF]
data_ThZr2H7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   6.614
_cell_length_c   6.614
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   204.599
_cell_formula_units_Z   2
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  0.250  0.250  0.250  1.0
  Th  Th1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.125  0.625  1.0
  Zr  Zr4  1  0.125  0.625  0.625  1.0
  Zr  Zr5  1  0.625  0.625  0.625  1.0
  H  H6  1  0.752  0.248  0.752  1.0
  H  H7  1  0.002  0.498  0.002  1.0
  H  H8  1  0.752  0.752  0.248  1.0
  H  H9  1  0.248  0.752  0.752  1.0
  H  H10  1  0.752  0.248  0.248  1.0
  H  H11  1  0.248  0.248  0.752  1.0
  H  H12  1  0.500  0.500  0.500  1.0
  H  H13  1  0.750  0.750  0.750  1.0
  H  H14  1  0.248  0.752  0.248  1.0
  H  H15  1  0.498  0.002  0.002  1.0
  H  H16  1  0.002  0.498  0.498  1.0
  H  H17  1  0.498  0.002  0.498  1.0
  H  H18  1  0.002  0.002  0.498  1.0
  H  H19  1  0.498  0.498  0.002  1.0
[/CIF]
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