The compound described by ErH3 crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded in a 14-coordinate geometry to six equivalent H(1) and eight equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent Er(1) atoms to form HEr6 octahedra that share corners with twelve equivalent H(1)Er6 octahedra, corners with eighteen equivalent H(2)Er4 tetrahedra, edges with six equivalent H(1)Er6 octahedra, edges with six equivalent H(2)Er4 tetrahedra, faces with two equivalent H(1)Er6 octahedra, and faces with six equivalent H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H site, H(2) is bonded to four equivalent Er(1) atoms to form HEr4 tetrahedra that share corners with nine equivalent H(1)Er6 octahedra, corners with nineteen equivalent H(2)Er4 tetrahedra, edges with three equivalent H(1)Er6 octahedra, edges with three equivalent H(2)Er4 tetrahedra, faces with three equivalent H(1)Er6 octahedra, and  a faceface with one H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-60°. is represented by the CIF file [CIF]
data_ErH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.552
_cell_length_b   3.552
_cell_length_c   6.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.784
_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
  Er  Er0  1  0.333  0.667  0.250  1.0
  Er  Er1  1  0.667  0.333  0.750  1.0
  H  H2  1  0.000  0.000  0.500  1.0
  H  H3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.333  0.667  0.903  1.0
  H  H5  1  0.667  0.333  0.097  1.0
  H  H6  1  0.667  0.333  0.403  1.0
  H  H7  1  0.333  0.667  0.597  1.0
[/CIF]
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The compound described by ErH3 crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded in a 14-coordinate geometry to six equivalent H(1) and eight equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent Er(1) atoms to form HEr6 octahedra that share corners with twelve equivalent H(1)Er6 octahedra, corners with eighteen equivalent H(2)Er4 tetrahedra, edges with six equivalent H(1)Er6 octahedra, edges with six equivalent H(2)Er4 tetrahedra, faces with two equivalent H(1)Er6 octahedra, and faces with six equivalent H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H site, H(2) is bonded to four equivalent Er(1) atoms to form HEr4 tetrahedra that share corners with nine equivalent H(1)Er6 octahedra, corners with nineteen equivalent H(2)Er4 tetrahedra, edges with three equivalent H(1)Er6 octahedra, edges with three equivalent H(2)Er4 tetrahedra, faces with three equivalent H(1)Er6 octahedra, and  a faceface with one H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-60°. is represented by the CIF file [CIF]
data_ErH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.552
_cell_length_b   3.552
_cell_length_c   6.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.784
_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
  Er  Er0  1  0.333  0.667  0.250  1.0
  Er  Er1  1  0.667  0.333  0.750  1.0
  H  H2  1  0.000  0.000  0.500  1.0
  H  H3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.333  0.667  0.903  1.0
  H  H5  1  0.667  0.333  0.097  1.0
  H  H6  1  0.667  0.333  0.403  1.0
  H  H7  1  0.333  0.667  0.597  1.0
[/CIF]
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