The material structure described by CaNi5H crystallizes in the orthorhombic Cmmm 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 linear geometry to four equivalent Ni(3) and two equivalent H(1) atoms. 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 NiCa4Ni8 cuboctahedra that share corners with twelve equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with four equivalent H(1)Ca2Ni4 octahedra, edges with six equivalent Ni(3)Ca4Ni8 cuboctahedra, faces with six equivalent Ni(3)Ca4Ni8 cuboctahedra, and faces with four equivalent H(1)Ca2Ni4 octahedra. The corner-sharing octahedral tilt angles are 68°. H(1) is bonded to two equivalent Ca(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form HCa2Ni4 octahedra that share corners with eight equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with four equivalent H(1)Ca2Ni4 octahedra, and faces with eight equivalent Ni(3)Ca4Ni8 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNi5H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   5.087
_cell_length_c   3.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.474
_symmetry_Int_Tables_number   1
_cell_volume   85.197
_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  0.000  1.0
  Ni  Ni1  1  0.681  0.319  0.000  1.0
  Ni  Ni2  1  0.319  0.681  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  H  H6  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by CaNi5H crystallizes in the orthorhombic Cmmm 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 linear geometry to four equivalent Ni(3) and two equivalent H(1) atoms. 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 NiCa4Ni8 cuboctahedra that share corners with twelve equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with four equivalent H(1)Ca2Ni4 octahedra, edges with six equivalent Ni(3)Ca4Ni8 cuboctahedra, faces with six equivalent Ni(3)Ca4Ni8 cuboctahedra, and faces with four equivalent H(1)Ca2Ni4 octahedra. The corner-sharing octahedral tilt angles are 68°. H(1) is bonded to two equivalent Ca(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form HCa2Ni4 octahedra that share corners with eight equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with four equivalent H(1)Ca2Ni4 octahedra, and faces with eight equivalent Ni(3)Ca4Ni8 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaNi5H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   5.087
_cell_length_c   3.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.474
_symmetry_Int_Tables_number   1
_cell_volume   85.197
_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  0.000  1.0
  Ni  Ni1  1  0.681  0.319  0.000  1.0
  Ni  Ni2  1  0.319  0.681  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  H  H6  1  0.500  0.500  0.000  1.0
[/CIF]
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