The compound described by CaNi5 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded in a 18-coordinate geometry to four equivalent Ni(2), six equivalent Ni(1), and eight equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Ca(1), four equivalent Ni(1), and four equivalent Ni(3) atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. In the second 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 edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. In the third Ni site, Ni(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_CaNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.285
_cell_length_c   6.285
_cell_angle_alpha   133.566
_cell_angle_beta   103.015
_cell_angle_gamma   94.911
_symmetry_Int_Tables_number   1
_cell_volume   164.785
_cell_formula_units_Z   2
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  0.750  0.480  0.730  1.0
  Ca  Ca1  1  0.250  0.520  0.270  1.0
  Ni  Ni2  1  0.083  0.863  0.779  1.0
  Ni  Ni3  1  0.417  0.196  0.779  1.0
  Ni  Ni4  1  0.583  0.804  0.221  1.0
  Ni  Ni5  1  0.917  0.137  0.221  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.740  0.000  0.740  1.0
  Ni  Ni9  1  0.760  0.500  0.260  1.0
  Ni  Ni10  1  0.240  0.500  0.740  1.0
  Ni  Ni11  1  0.260  0.000  0.260  1.0
[/CIF]
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The compound described by CaNi5 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded in a 18-coordinate geometry to four equivalent Ni(2), six equivalent Ni(1), and eight equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Ca(1), four equivalent Ni(1), and four equivalent Ni(3) atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. In the second 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 edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. In the third Ni site, Ni(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), two equivalent Ni(1), two equivalent Ni(2), and four equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_CaNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.285
_cell_length_c   6.285
_cell_angle_alpha   133.566
_cell_angle_beta   103.015
_cell_angle_gamma   94.911
_symmetry_Int_Tables_number   1
_cell_volume   164.785
_cell_formula_units_Z   2
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  0.750  0.480  0.730  1.0
  Ca  Ca1  1  0.250  0.520  0.270  1.0
  Ni  Ni2  1  0.083  0.863  0.779  1.0
  Ni  Ni3  1  0.417  0.196  0.779  1.0
  Ni  Ni4  1  0.583  0.804  0.221  1.0
  Ni  Ni5  1  0.917  0.137  0.221  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.740  0.000  0.740  1.0
  Ni  Ni9  1  0.760  0.500  0.260  1.0
  Ni  Ni10  1  0.240  0.500  0.740  1.0
  Ni  Ni11  1  0.260  0.000  0.260  1.0
[/CIF]
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