The crystal structure described by YbH2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Yb(1) atoms to form HYb6 octahedra that share corners with twelve equivalent H(2)Yb6 octahedra, corners with twelve equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(2)Yb6 octahedra, faces with two equivalent H(2)Yb6 octahedra, and faces with six equivalent H(1)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-52°. In the second H site, H(1) is bonded to five equivalent Yb(1) atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent H(2)Yb6 octahedra, corners with eight equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(1)Yb5 trigonal bipyramids, and faces with six equivalent H(2)Yb6 octahedra. The corner-sharing octahedral tilt angles range from 29-60°. is represented by the CIF card [CIF]
data_YbH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.741
_cell_length_b   3.741
_cell_length_c   5.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.990
_symmetry_Int_Tables_number   1
_cell_volume   60.756
_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
  H  H0  1  0.667  0.833  0.250  1.0
  H  H1  1  0.333  0.167  0.750  1.0
  H  H2  1  0.000  0.500  0.500  1.0
  H  H3  1  0.000  0.500  0.000  1.0
  Yb  Yb4  1  0.333  0.167  0.250  1.0
  Yb  Yb5  1  0.667  0.833  0.750  1.0
[/CIF]
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The crystal structure described by YbH2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Yb(1) atoms to form HYb6 octahedra that share corners with twelve equivalent H(2)Yb6 octahedra, corners with twelve equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(2)Yb6 octahedra, faces with two equivalent H(2)Yb6 octahedra, and faces with six equivalent H(1)Yb5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-52°. In the second H site, H(1) is bonded to five equivalent Yb(1) atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent H(2)Yb6 octahedra, corners with eight equivalent H(1)Yb5 trigonal bipyramids, edges with six equivalent H(1)Yb5 trigonal bipyramids, and faces with six equivalent H(2)Yb6 octahedra. The corner-sharing octahedral tilt angles range from 29-60°. is represented by the CIF card [CIF]
data_YbH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.741
_cell_length_b   3.741
_cell_length_c   5.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.990
_symmetry_Int_Tables_number   1
_cell_volume   60.756
_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
  H  H0  1  0.667  0.833  0.250  1.0
  H  H1  1  0.333  0.167  0.750  1.0
  H  H2  1  0.000  0.500  0.500  1.0
  H  H3  1  0.000  0.500  0.000  1.0
  Yb  Yb4  1  0.333  0.167  0.250  1.0
  Yb  Yb5  1  0.667  0.833  0.750  1.0
[/CIF]
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