The material structure described by Zr(BH4)4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Zr(BH4)4 cluster. Zr(1) is bonded to twelve equivalent H(1) atoms to form ZrH12 cuboctahedra that share faces with four equivalent B(1)H4 tetrahedra. B(1) is bonded to one H(2) and three equivalent H(1) atoms to form BH4 tetrahedra that share  a faceface with one Zr(1)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Zr(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one B(1) atom. is represented by the CIF file [CIF]
data_Zr(BH4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.962
_cell_length_b   5.962
_cell_length_c   5.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.972
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.224  0.224  0.776  1.0
  B  B2  1  0.224  0.776  0.224  1.0
  B  B3  1  0.776  0.224  0.224  1.0
  B  B4  1  0.776  0.776  0.776  1.0
  H  H5  1  0.253  0.253  0.981  1.0
  H  H6  1  0.253  0.019  0.747  1.0
  H  H7  1  0.019  0.253  0.747  1.0
  H  H8  1  0.253  0.747  0.019  1.0
  H  H9  1  0.253  0.981  0.253  1.0
  H  H10  1  0.019  0.747  0.253  1.0
  H  H11  1  0.747  0.253  0.019  1.0
  H  H12  1  0.747  0.019  0.253  1.0
  H  H13  1  0.981  0.253  0.253  1.0
  H  H14  1  0.747  0.747  0.981  1.0
  H  H15  1  0.747  0.981  0.747  1.0
  H  H16  1  0.981  0.747  0.747  1.0
  H  H17  1  0.339  0.339  0.661  1.0
  H  H18  1  0.339  0.661  0.339  1.0
  H  H19  1  0.661  0.339  0.339  1.0
  H  H20  1  0.661  0.661  0.661  1.0
[/CIF]
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The material structure described by Zr(BH4)4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Zr(BH4)4 cluster. Zr(1) is bonded to twelve equivalent H(1) atoms to form ZrH12 cuboctahedra that share faces with four equivalent B(1)H4 tetrahedra. B(1) is bonded to one H(2) and three equivalent H(1) atoms to form BH4 tetrahedra that share  a faceface with one Zr(1)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Zr(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one B(1) atom. is represented by the CIF file [CIF]
data_Zr(BH4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.962
_cell_length_b   5.962
_cell_length_c   5.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.972
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.224  0.224  0.776  1.0
  B  B2  1  0.224  0.776  0.224  1.0
  B  B3  1  0.776  0.224  0.224  1.0
  B  B4  1  0.776  0.776  0.776  1.0
  H  H5  1  0.253  0.253  0.981  1.0
  H  H6  1  0.253  0.019  0.747  1.0
  H  H7  1  0.019  0.253  0.747  1.0
  H  H8  1  0.253  0.747  0.019  1.0
  H  H9  1  0.253  0.981  0.253  1.0
  H  H10  1  0.019  0.747  0.253  1.0
  H  H11  1  0.747  0.253  0.019  1.0
  H  H12  1  0.747  0.019  0.253  1.0
  H  H13  1  0.981  0.253  0.253  1.0
  H  H14  1  0.747  0.747  0.981  1.0
  H  H15  1  0.747  0.981  0.747  1.0
  H  H16  1  0.981  0.747  0.747  1.0
  H  H17  1  0.339  0.339  0.661  1.0
  H  H18  1  0.339  0.661  0.339  1.0
  H  H19  1  0.661  0.339  0.339  1.0
  H  H20  1  0.661  0.661  0.661  1.0
[/CIF]
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