The material structure described by Ba3GeO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. Ge(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Ge(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. is represented by the CIF file [CIF]
data_Ba3GeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.824
_cell_length_b   7.824
_cell_length_c   7.824
_cell_angle_alpha   123.900
_cell_angle_beta   123.900
_cell_angle_gamma   83.367
_symmetry_Int_Tables_number   1
_cell_volume   316.317
_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
  Ba  Ba0  1  0.819  0.319  0.139  1.0
  Ba  Ba1  1  0.250  0.250  0.000  1.0
  Ba  Ba2  1  0.750  0.750  0.000  1.0
  Ba  Ba3  1  0.319  0.181  0.500  1.0
  Ba  Ba4  1  0.681  0.819  0.500  1.0
  Ba  Ba5  1  0.181  0.681  0.861  1.0
  Ge  Ge6  1  0.750  0.250  0.500  1.0
  Ge  Ge7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.523  0.023  0.231  1.0
  O  O9  1  0.977  0.208  0.500  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.708  0.477  0.500  1.0
  O  O13  1  0.792  0.292  0.769  1.0
  O  O14  1  0.292  0.523  0.500  1.0
  O  O15  1  0.208  0.708  0.231  1.0
  O  O16  1  0.023  0.792  0.500  1.0
  O  O17  1  0.477  0.977  0.769  1.0
[/CIF]
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The material structure described by Ba3GeO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. Ge(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Ge(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. is represented by the CIF file [CIF]
data_Ba3GeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.824
_cell_length_b   7.824
_cell_length_c   7.824
_cell_angle_alpha   123.900
_cell_angle_beta   123.900
_cell_angle_gamma   83.367
_symmetry_Int_Tables_number   1
_cell_volume   316.317
_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
  Ba  Ba0  1  0.819  0.319  0.139  1.0
  Ba  Ba1  1  0.250  0.250  0.000  1.0
  Ba  Ba2  1  0.750  0.750  0.000  1.0
  Ba  Ba3  1  0.319  0.181  0.500  1.0
  Ba  Ba4  1  0.681  0.819  0.500  1.0
  Ba  Ba5  1  0.181  0.681  0.861  1.0
  Ge  Ge6  1  0.750  0.250  0.500  1.0
  Ge  Ge7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.523  0.023  0.231  1.0
  O  O9  1  0.977  0.208  0.500  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.708  0.477  0.500  1.0
  O  O13  1  0.792  0.292  0.769  1.0
  O  O14  1  0.292  0.523  0.500  1.0
  O  O15  1  0.208  0.708  0.231  1.0
  O  O16  1  0.023  0.792  0.500  1.0
  O  O17  1  0.477  0.977  0.769  1.0
[/CIF]
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