The crystal structure described by Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Zr(1) atoms to form HZr4 tetrahedra that share corners with sixteen equivalent H(2)Zr3Fe tetrahedra, edges with two equivalent H(1)Zr4 tetrahedra, and edges with four equivalent H(2)Zr3Fe tetrahedra. In the second H site, H(2) is bonded to three equivalent Zr(1) and one Fe(1) atom to form HZr3Fe tetrahedra that share corners with four equivalent H(1)Zr4 tetrahedra, corners with twelve equivalent H(2)Zr3Fe tetrahedra,  an edgeedge with one H(1)Zr4 tetrahedra, and edges with three equivalent H(2)Zr3Fe tetrahedra. is represented by the CIF file [CIF]
data_Zr2FeH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.856
_cell_length_b   6.856
_cell_length_c   5.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.739
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.161  0.839  0.250  1.0
  Zr  Zr1  1  0.161  0.161  0.750  1.0
  Zr  Zr2  1  0.839  0.839  0.750  1.0
  Zr  Zr3  1  0.839  0.161  0.250  1.0
  Zr  Zr4  1  0.339  0.661  0.750  1.0
  Zr  Zr5  1  0.339  0.339  0.250  1.0
  Zr  Zr6  1  0.661  0.661  0.250  1.0
  Zr  Zr7  1  0.661  0.339  0.750  1.0
  Fe  Fe8  1  0.000  0.500  0.486  1.0
  Fe  Fe9  1  0.000  0.500  0.986  1.0
  Fe  Fe10  1  0.500  0.000  0.514  1.0
  Fe  Fe11  1  0.500  0.000  0.014  1.0
  H  H12  1  0.500  0.500  0.500  1.0
  H  H13  1  0.500  0.500  0.000  1.0
  H  H14  1  0.000  0.000  0.000  1.0
  H  H15  1  0.000  0.000  0.500  1.0
  H  H16  1  0.788  0.416  0.431  1.0
  H  H17  1  0.788  0.584  0.931  1.0
  H  H18  1  0.212  0.416  0.931  1.0
  H  H19  1  0.212  0.584  0.431  1.0
  H  H20  1  0.916  0.288  0.931  1.0
  H  H21  1  0.916  0.712  0.431  1.0
  H  H22  1  0.084  0.288  0.431  1.0
  H  H23  1  0.084  0.712  0.931  1.0
  H  H24  1  0.712  0.084  0.569  1.0
  H  H25  1  0.712  0.916  0.069  1.0
  H  H26  1  0.288  0.084  0.069  1.0
  H  H27  1  0.288  0.916  0.569  1.0
  H  H28  1  0.584  0.212  0.069  1.0
  H  H29  1  0.584  0.788  0.569  1.0
  H  H30  1  0.416  0.212  0.569  1.0
  H  H31  1  0.416  0.788  0.069  1.0
[/CIF]
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The crystal structure described by Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Zr(1) atoms to form HZr4 tetrahedra that share corners with sixteen equivalent H(2)Zr3Fe tetrahedra, edges with two equivalent H(1)Zr4 tetrahedra, and edges with four equivalent H(2)Zr3Fe tetrahedra. In the second H site, H(2) is bonded to three equivalent Zr(1) and one Fe(1) atom to form HZr3Fe tetrahedra that share corners with four equivalent H(1)Zr4 tetrahedra, corners with twelve equivalent H(2)Zr3Fe tetrahedra,  an edgeedge with one H(1)Zr4 tetrahedra, and edges with three equivalent H(2)Zr3Fe tetrahedra. is represented by the CIF file [CIF]
data_Zr2FeH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.856
_cell_length_b   6.856
_cell_length_c   5.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.739
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.161  0.839  0.250  1.0
  Zr  Zr1  1  0.161  0.161  0.750  1.0
  Zr  Zr2  1  0.839  0.839  0.750  1.0
  Zr  Zr3  1  0.839  0.161  0.250  1.0
  Zr  Zr4  1  0.339  0.661  0.750  1.0
  Zr  Zr5  1  0.339  0.339  0.250  1.0
  Zr  Zr6  1  0.661  0.661  0.250  1.0
  Zr  Zr7  1  0.661  0.339  0.750  1.0
  Fe  Fe8  1  0.000  0.500  0.486  1.0
  Fe  Fe9  1  0.000  0.500  0.986  1.0
  Fe  Fe10  1  0.500  0.000  0.514  1.0
  Fe  Fe11  1  0.500  0.000  0.014  1.0
  H  H12  1  0.500  0.500  0.500  1.0
  H  H13  1  0.500  0.500  0.000  1.0
  H  H14  1  0.000  0.000  0.000  1.0
  H  H15  1  0.000  0.000  0.500  1.0
  H  H16  1  0.788  0.416  0.431  1.0
  H  H17  1  0.788  0.584  0.931  1.0
  H  H18  1  0.212  0.416  0.931  1.0
  H  H19  1  0.212  0.584  0.431  1.0
  H  H20  1  0.916  0.288  0.931  1.0
  H  H21  1  0.916  0.712  0.431  1.0
  H  H22  1  0.084  0.288  0.431  1.0
  H  H23  1  0.084  0.712  0.931  1.0
  H  H24  1  0.712  0.084  0.569  1.0
  H  H25  1  0.712  0.916  0.069  1.0
  H  H26  1  0.288  0.084  0.069  1.0
  H  H27  1  0.288  0.916  0.569  1.0
  H  H28  1  0.584  0.212  0.069  1.0
  H  H29  1  0.584  0.788  0.569  1.0
  H  H30  1  0.416  0.212  0.569  1.0
  H  H31  1  0.416  0.788  0.069  1.0
[/CIF]
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