The material described by YbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(2) and eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Yb(1) atoms to form HYb4 tetrahedra that share corners with twelve equivalent H(2)Yb6 octahedra, corners with sixteen equivalent H(1)Yb4 tetrahedra, edges with six equivalent H(1)Yb4 tetrahedra, and faces with four equivalent H(2)Yb6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H site, H(2) is bonded to six equivalent Yb(1) atoms to form HYb6 octahedra that share corners with six equivalent H(2)Yb6 octahedra, corners with twenty-four equivalent H(1)Yb4 tetrahedra, edges with twelve equivalent H(2)Yb6 octahedra, and faces with eight equivalent H(1)Yb4 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   3.684
_cell_length_c   3.684
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   35.354
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  H  H1  1  0.750  0.750  0.750  1.0
  H  H2  1  0.250  0.250  0.250  1.0
  H  H3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by YbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(2) and eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Yb(1) atoms to form HYb4 tetrahedra that share corners with twelve equivalent H(2)Yb6 octahedra, corners with sixteen equivalent H(1)Yb4 tetrahedra, edges with six equivalent H(1)Yb4 tetrahedra, and faces with four equivalent H(2)Yb6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H site, H(2) is bonded to six equivalent Yb(1) atoms to form HYb6 octahedra that share corners with six equivalent H(2)Yb6 octahedra, corners with twenty-four equivalent H(1)Yb4 tetrahedra, edges with twelve equivalent H(2)Yb6 octahedra, and faces with eight equivalent H(1)Yb4 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   3.684
_cell_length_c   3.684
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   35.354
_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
  Yb  Yb0  1  0.000  0.000  0.000  1.0
  H  H1  1  0.750  0.750  0.750  1.0
  H  H2  1  0.250  0.250  0.250  1.0
  H  H3  1  0.500  0.500  0.500  1.0
[/CIF]
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