The material structure described by MgNdNi4H7 crystallizes in the cubic F-43m space group. Mg(1) is bonded to six equivalent H(1) atoms to form MgH6 octahedra that share corners with twelve equivalent Ni(1)H4 tetrahedra and faces with four equivalent Nd(1)H12 cuboctahedra. Nd(1) is bonded to twelve equivalent H(1) atoms to form NdH12 cuboctahedra that share corners with twelve equivalent Nd(1)H12 cuboctahedra, edges with twelve equivalent Ni(1)H4 tetrahedra, and faces with four equivalent Mg(1)H6 octahedra. Ni(1) is bonded to one H(2) and three equivalent H(1) atoms to form NiH4 tetrahedra that share corners with three equivalent Mg(1)H6 octahedra, corners with six equivalent Ni(1)H4 tetrahedra, and edges with three equivalent Nd(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted trigonal planar geometry to one Mg(1), two equivalent Nd(1), and two equivalent Ni(1) atoms. In the second H site, H(2) is bonded in a tetrahedral geometry to four equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_NdMgNi4H7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.415
_cell_length_b   5.415
_cell_length_c   5.415
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   112.252
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.250  0.250  0.250  1.0
  Ni  Ni2  1  0.623  0.623  0.130  1.0
  Ni  Ni3  1  0.623  0.130  0.623  1.0
  Ni  Ni4  1  0.130  0.623  0.623  1.0
  Ni  Ni5  1  0.623  0.623  0.623  1.0
  H  H6  1  0.992  0.992  0.508  1.0
  H  H7  1  0.508  0.992  0.508  1.0
  H  H8  1  0.992  0.508  0.508  1.0
  H  H9  1  0.508  0.508  0.992  1.0
  H  H10  1  0.992  0.508  0.992  1.0
  H  H11  1  0.508  0.992  0.992  1.0
  H  H12  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by MgNdNi4H7 crystallizes in the cubic F-43m space group. Mg(1) is bonded to six equivalent H(1) atoms to form MgH6 octahedra that share corners with twelve equivalent Ni(1)H4 tetrahedra and faces with four equivalent Nd(1)H12 cuboctahedra. Nd(1) is bonded to twelve equivalent H(1) atoms to form NdH12 cuboctahedra that share corners with twelve equivalent Nd(1)H12 cuboctahedra, edges with twelve equivalent Ni(1)H4 tetrahedra, and faces with four equivalent Mg(1)H6 octahedra. Ni(1) is bonded to one H(2) and three equivalent H(1) atoms to form NiH4 tetrahedra that share corners with three equivalent Mg(1)H6 octahedra, corners with six equivalent Ni(1)H4 tetrahedra, and edges with three equivalent Nd(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted trigonal planar geometry to one Mg(1), two equivalent Nd(1), and two equivalent Ni(1) atoms. In the second H site, H(2) is bonded in a tetrahedral geometry to four equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_NdMgNi4H7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.415
_cell_length_b   5.415
_cell_length_c   5.415
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   112.252
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.250  0.250  0.250  1.0
  Ni  Ni2  1  0.623  0.623  0.130  1.0
  Ni  Ni3  1  0.623  0.130  0.623  1.0
  Ni  Ni4  1  0.130  0.623  0.623  1.0
  Ni  Ni5  1  0.623  0.623  0.623  1.0
  H  H6  1  0.992  0.992  0.508  1.0
  H  H7  1  0.508  0.992  0.508  1.0
  H  H8  1  0.992  0.508  0.508  1.0
  H  H9  1  0.508  0.508  0.992  1.0
  H  H10  1  0.992  0.508  0.992  1.0
  H  H11  1  0.508  0.992  0.992  1.0
  H  H12  1  0.500  0.500  0.500  1.0
[/CIF]
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