The material structure described by Nd2H5 crystallizes in the tetragonal I4_1md space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to three equivalent H(2) and eight equivalent H(1) atoms. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to three 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 two equivalent Nd(1) and two equivalent Nd(2) atoms to form HNd4 tetrahedra that share corners with six equivalent H(2)Nd6 octahedra, corners with sixteen equivalent H(1)Nd4 tetrahedra, edges with six equivalent H(1)Nd4 tetrahedra, and faces with two equivalent H(2)Nd6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second H site, H(2) is bonded to three equivalent Nd(1) and three equivalent Nd(2) atoms to form HNd6 octahedra that share corners with four equivalent H(2)Nd6 octahedra, corners with twenty-four equivalent H(1)Nd4 tetrahedra, edges with four equivalent H(2)Nd6 octahedra, and faces with eight equivalent H(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF card [CIF]
data_Nd2H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.429
_cell_length_c   6.698
_cell_angle_alpha   113.907
_cell_angle_beta   113.907
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.797
_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
  Nd  Nd0  1  0.254  0.754  0.508  1.0
  Nd  Nd1  1  0.004  0.004  0.008  1.0
  Nd  Nd2  1  0.761  0.261  0.523  1.0
  Nd  Nd3  1  0.511  0.511  0.023  1.0
  H  H4  1  0.613  0.633  0.766  1.0
  H  H5  1  0.152  0.133  0.766  1.0
  H  H6  1  0.383  0.902  0.266  1.0
  H  H7  1  0.883  0.363  0.266  1.0
  H  H8  1  0.152  0.633  0.766  1.0
  H  H9  1  0.613  0.133  0.766  1.0
  H  H10  1  0.883  0.902  0.266  1.0
  H  H11  1  0.383  0.363  0.266  1.0
  H  H12  1  0.007  0.507  0.014  1.0
  H  H13  1  0.757  0.757  0.514  1.0
[/CIF]
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The material structure described by Nd2H5 crystallizes in the tetragonal I4_1md space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to three equivalent H(2) and eight equivalent H(1) atoms. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to three 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 two equivalent Nd(1) and two equivalent Nd(2) atoms to form HNd4 tetrahedra that share corners with six equivalent H(2)Nd6 octahedra, corners with sixteen equivalent H(1)Nd4 tetrahedra, edges with six equivalent H(1)Nd4 tetrahedra, and faces with two equivalent H(2)Nd6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second H site, H(2) is bonded to three equivalent Nd(1) and three equivalent Nd(2) atoms to form HNd6 octahedra that share corners with four equivalent H(2)Nd6 octahedra, corners with twenty-four equivalent H(1)Nd4 tetrahedra, edges with four equivalent H(2)Nd6 octahedra, and faces with eight equivalent H(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF card [CIF]
data_Nd2H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.429
_cell_length_c   6.698
_cell_angle_alpha   113.907
_cell_angle_beta   113.907
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.797
_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
  Nd  Nd0  1  0.254  0.754  0.508  1.0
  Nd  Nd1  1  0.004  0.004  0.008  1.0
  Nd  Nd2  1  0.761  0.261  0.523  1.0
  Nd  Nd3  1  0.511  0.511  0.023  1.0
  H  H4  1  0.613  0.633  0.766  1.0
  H  H5  1  0.152  0.133  0.766  1.0
  H  H6  1  0.383  0.902  0.266  1.0
  H  H7  1  0.883  0.363  0.266  1.0
  H  H8  1  0.152  0.633  0.766  1.0
  H  H9  1  0.613  0.133  0.766  1.0
  H  H10  1  0.883  0.902  0.266  1.0
  H  H11  1  0.383  0.363  0.266  1.0
  H  H12  1  0.007  0.507  0.014  1.0
  H  H13  1  0.757  0.757  0.514  1.0
[/CIF]
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