The material described by CaCu3(GeO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Ge(1)O6 octahedra. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Ge(1) is bonded to six equivalent O(1) atoms to form GeO6 octahedra that share corners with six equivalent Ge(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Ge(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCu3(GeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.343
_cell_length_b   6.343
_cell_length_c   6.343
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   196.488
_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
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Ge  Ge4  1  0.500  0.500  0.500  1.0
  Ge  Ge5  1  0.500  0.000  0.000  1.0
  Ge  Ge6  1  0.000  0.500  0.000  1.0
  Ge  Ge7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.301  0.118  0.817  1.0
  O  O9  1  0.699  0.882  0.183  1.0
  O  O10  1  0.699  0.516  0.817  1.0
  O  O11  1  0.484  0.183  0.301  1.0
  O  O12  1  0.183  0.301  0.484  1.0
  O  O13  1  0.817  0.301  0.118  1.0
  O  O14  1  0.882  0.183  0.699  1.0
  O  O15  1  0.817  0.699  0.516  1.0
  O  O16  1  0.301  0.484  0.183  1.0
  O  O17  1  0.516  0.817  0.699  1.0
  O  O18  1  0.183  0.699  0.882  1.0
  O  O19  1  0.118  0.817  0.301  1.0
[/CIF]
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The material described by CaCu3(GeO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Ge(1)O6 octahedra. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Ge(1) is bonded to six equivalent O(1) atoms to form GeO6 octahedra that share corners with six equivalent Ge(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Ge(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCu3(GeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.343
_cell_length_b   6.343
_cell_length_c   6.343
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   196.488
_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
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Ge  Ge4  1  0.500  0.500  0.500  1.0
  Ge  Ge5  1  0.500  0.000  0.000  1.0
  Ge  Ge6  1  0.000  0.500  0.000  1.0
  Ge  Ge7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.301  0.118  0.817  1.0
  O  O9  1  0.699  0.882  0.183  1.0
  O  O10  1  0.699  0.516  0.817  1.0
  O  O11  1  0.484  0.183  0.301  1.0
  O  O12  1  0.183  0.301  0.484  1.0
  O  O13  1  0.817  0.301  0.118  1.0
  O  O14  1  0.882  0.183  0.699  1.0
  O  O15  1  0.817  0.699  0.516  1.0
  O  O16  1  0.301  0.484  0.183  1.0
  O  O17  1  0.516  0.817  0.699  1.0
  O  O18  1  0.183  0.699  0.882  1.0
  O  O19  1  0.118  0.817  0.301  1.0
[/CIF]
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