The compound described by Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent Ge(1) atoms to form face-sharing CaGe6 octahedra. In the second Ca site, Ca(2) is bonded to six equivalent Pd(1) and six equivalent Ge(1) atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent Ca(2)Ge6Pd6 cuboctahedra, faces with six equivalent Ca(2)Ge6Pd6 cuboctahedra, and faces with two equivalent Ca(1)Ge6 octahedra. Pd(1) is bonded in a 8-coordinate geometry to four equivalent Ca(2) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 10-coordinate geometry to one Ca(1), four equivalent Ca(2), four equivalent Pd(1), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(GePd)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.608
_cell_length_b   7.608
_cell_length_c   7.608
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   338.932
_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
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Ge  Ge5  1  0.652  0.652  0.000  1.0
  Ge  Ge6  1  0.348  0.000  0.348  1.0
  Ge  Ge7  1  0.000  0.348  0.348  1.0
  Ge  Ge8  1  0.348  0.348  0.000  1.0
  Ge  Ge9  1  0.652  0.000  0.652  1.0
  Ge  Ge10  1  0.000  0.652  0.652  1.0
  Pd  Pd11  1  0.750  0.500  0.250  1.0
  Pd  Pd12  1  0.500  0.250  0.750  1.0
  Pd  Pd13  1  0.750  0.250  0.500  1.0
  Pd  Pd14  1  0.250  0.750  0.500  1.0
  Pd  Pd15  1  0.500  0.750  0.250  1.0
  Pd  Pd16  1  0.250  0.500  0.750  1.0
[/CIF]
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The compound described by Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent Ge(1) atoms to form face-sharing CaGe6 octahedra. In the second Ca site, Ca(2) is bonded to six equivalent Pd(1) and six equivalent Ge(1) atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent Ca(2)Ge6Pd6 cuboctahedra, faces with six equivalent Ca(2)Ge6Pd6 cuboctahedra, and faces with two equivalent Ca(1)Ge6 octahedra. Pd(1) is bonded in a 8-coordinate geometry to four equivalent Ca(2) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 10-coordinate geometry to one Ca(1), four equivalent Ca(2), four equivalent Pd(1), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(GePd)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.608
_cell_length_b   7.608
_cell_length_c   7.608
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   338.932
_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
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  Ca  Ca4  1  0.500  0.500  0.500  1.0
  Ge  Ge5  1  0.652  0.652  0.000  1.0
  Ge  Ge6  1  0.348  0.000  0.348  1.0
  Ge  Ge7  1  0.000  0.348  0.348  1.0
  Ge  Ge8  1  0.348  0.348  0.000  1.0
  Ge  Ge9  1  0.652  0.000  0.652  1.0
  Ge  Ge10  1  0.000  0.652  0.652  1.0
  Pd  Pd11  1  0.750  0.500  0.250  1.0
  Pd  Pd12  1  0.500  0.250  0.750  1.0
  Pd  Pd13  1  0.750  0.250  0.500  1.0
  Pd  Pd14  1  0.250  0.750  0.500  1.0
  Pd  Pd15  1  0.500  0.750  0.250  1.0
  Pd  Pd16  1  0.250  0.500  0.750  1.0
[/CIF]
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