The crystal structure described by CaNi5H crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded in a 2-coordinate geometry to eight equivalent Ni(3) and two equivalent H(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. In the third Ni site, Ni(3) is bonded to four equivalent Ca(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form a mixture of corner, face, and edge-sharing NiCa4Ni8 cuboctahedra. H(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_CaNi5H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.035
_cell_length_b   5.035
_cell_length_c   3.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.482
_symmetry_Int_Tables_number   1
_cell_volume   84.102
_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
  Ca  Ca0  1  0.000  0.000  0.007  1.0
  Ni  Ni1  1  0.679  0.321  0.002  1.0
  Ni  Ni2  1  0.321  0.679  0.002  1.0
  Ni  Ni3  1  0.500  0.500  0.510  1.0
  Ni  Ni4  1  0.500  0.000  0.505  1.0
  Ni  Ni5  1  0.000  0.500  0.505  1.0
  H  H6  1  0.500  0.500  0.085  1.0
[/CIF]
.
The crystal structure described by CaNi5H crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded in a 2-coordinate geometry to eight equivalent Ni(3) and two equivalent H(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to four equivalent Ni(3) and one H(1) atom. In the third Ni site, Ni(3) is bonded to four equivalent Ca(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(1) atoms to form a mixture of corner, face, and edge-sharing NiCa4Ni8 cuboctahedra. H(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_CaNi5H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.035
_cell_length_b   5.035
_cell_length_c   3.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.482
_symmetry_Int_Tables_number   1
_cell_volume   84.102
_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
  Ca  Ca0  1  0.000  0.000  0.007  1.0
  Ni  Ni1  1  0.679  0.321  0.002  1.0
  Ni  Ni2  1  0.321  0.679  0.002  1.0
  Ni  Ni3  1  0.500  0.500  0.510  1.0
  Ni  Ni4  1  0.500  0.000  0.505  1.0
  Ni  Ni5  1  0.000  0.500  0.505  1.0
  H  H6  1  0.500  0.500  0.085  1.0
[/CIF]
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