The material described by YH3 crystallizes in the trigonal P-3c1 space group. Y(1) is bonded in a 11-coordinate geometry to one H(2), two equivalent H(1), and eight equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(2) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. In the second H site, H(3) is bonded to four equivalent Y(1) atoms to form a mixture of distorted face, corner, and edge-sharing HY4 tetrahedra. In the third H site, H(1) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_YH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.321
_cell_length_b   6.321
_cell_length_c   6.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   228.141
_cell_formula_units_Z   6
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
  Y  Y0  1  0.663  0.663  0.750  1.0
  Y  Y1  1  0.000  0.337  0.750  1.0
  Y  Y2  1  0.337  0.000  0.750  1.0
  Y  Y3  1  0.337  0.337  0.250  1.0
  Y  Y4  1  0.000  0.663  0.250  1.0
  Y  Y5  1  0.663  0.000  0.250  1.0
  H  H6  1  0.333  0.667  0.686  1.0
  H  H7  1  0.667  0.333  0.814  1.0
  H  H8  1  0.667  0.333  0.314  1.0
  H  H9  1  0.333  0.667  0.186  1.0
  H  H10  1  0.000  0.000  0.750  1.0
  H  H11  1  0.000  0.000  0.250  1.0
  H  H12  1  0.352  0.032  0.091  1.0
  H  H13  1  0.968  0.321  0.091  1.0
  H  H14  1  0.679  0.648  0.091  1.0
  H  H15  1  0.321  0.968  0.409  1.0
  H  H16  1  0.648  0.679  0.409  1.0
  H  H17  1  0.032  0.352  0.409  1.0
  H  H18  1  0.648  0.968  0.909  1.0
  H  H19  1  0.032  0.679  0.909  1.0
  H  H20  1  0.321  0.352  0.909  1.0
  H  H21  1  0.679  0.032  0.591  1.0
  H  H22  1  0.352  0.321  0.591  1.0
  H  H23  1  0.968  0.648  0.591  1.0
[/CIF]
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The material described by YH3 crystallizes in the trigonal P-3c1 space group. Y(1) is bonded in a 11-coordinate geometry to one H(2), two equivalent H(1), and eight equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(2) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. In the second H site, H(3) is bonded to four equivalent Y(1) atoms to form a mixture of distorted face, corner, and edge-sharing HY4 tetrahedra. In the third H site, H(1) is bonded in a trigonal planar geometry to three equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_YH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.321
_cell_length_b   6.321
_cell_length_c   6.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   228.141
_cell_formula_units_Z   6
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
  Y  Y0  1  0.663  0.663  0.750  1.0
  Y  Y1  1  0.000  0.337  0.750  1.0
  Y  Y2  1  0.337  0.000  0.750  1.0
  Y  Y3  1  0.337  0.337  0.250  1.0
  Y  Y4  1  0.000  0.663  0.250  1.0
  Y  Y5  1  0.663  0.000  0.250  1.0
  H  H6  1  0.333  0.667  0.686  1.0
  H  H7  1  0.667  0.333  0.814  1.0
  H  H8  1  0.667  0.333  0.314  1.0
  H  H9  1  0.333  0.667  0.186  1.0
  H  H10  1  0.000  0.000  0.750  1.0
  H  H11  1  0.000  0.000  0.250  1.0
  H  H12  1  0.352  0.032  0.091  1.0
  H  H13  1  0.968  0.321  0.091  1.0
  H  H14  1  0.679  0.648  0.091  1.0
  H  H15  1  0.321  0.968  0.409  1.0
  H  H16  1  0.648  0.679  0.409  1.0
  H  H17  1  0.032  0.352  0.409  1.0
  H  H18  1  0.648  0.968  0.909  1.0
  H  H19  1  0.032  0.679  0.909  1.0
  H  H20  1  0.321  0.352  0.909  1.0
  H  H21  1  0.679  0.032  0.591  1.0
  H  H22  1  0.352  0.321  0.591  1.0
  H  H23  1  0.968  0.648  0.591  1.0
[/CIF]
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