The structure described by Ba3GeI2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Ge(1), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of edge and corner-sharing BaGe2I4 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Ba site, Ba(2) is bonded to two equivalent Ge(1), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of edge and corner-sharing BaGe2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. Ge(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form GeBa6 octahedra that share corners with two equivalent I(2)Ba6 octahedra, corners with four equivalent I(1)Ba6 octahedra, edges with three equivalent Ge(1)Ba6 octahedra, edges with four equivalent I(1)Ba6 octahedra, and edges with five equivalent I(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form IBa6 octahedra that share corners with two equivalent I(2)Ba6 octahedra, corners with four equivalent Ge(1)Ba6 octahedra, edges with three equivalent I(1)Ba6 octahedra, edges with four equivalent Ge(1)Ba6 octahedra, and edges with five equivalent I(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second I site, I(2) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form IBa6 octahedra that share corners with two equivalent Ge(1)Ba6 octahedra, corners with two equivalent I(1)Ba6 octahedra, corners with two equivalent I(2)Ba6 octahedra, edges with two equivalent I(2)Ba6 octahedra, edges with five equivalent Ge(1)Ba6 octahedra, and edges with five equivalent I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3GeI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.553
_cell_length_b   15.790
_cell_length_c   8.742
_cell_angle_alpha   79.210
_cell_angle_beta   69.548
_cell_angle_gamma   31.236
_symmetry_Int_Tables_number   1
_cell_volume   1080.528
_cell_formula_units_Z   4
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  0.041  0.459  0.459  1.0
  Ba  Ba1  1  0.791  0.209  0.209  1.0
  Ba  Ba2  1  0.094  0.588  0.944  1.0
  Ba  Ba3  1  0.876  0.306  0.662  1.0
  Ba  Ba4  1  0.588  0.094  0.374  1.0
  Ba  Ba5  1  0.156  0.662  0.306  1.0
  Ba  Ba6  1  0.306  0.876  0.156  1.0
  Ba  Ba7  1  0.374  0.944  0.588  1.0
  Ba  Ba8  1  0.209  0.791  0.791  1.0
  Ba  Ba9  1  0.459  0.041  0.041  1.0
  Ba  Ba10  1  0.944  0.374  0.094  1.0
  Ba  Ba11  1  0.662  0.156  0.876  1.0
  Ge  Ge12  1  0.334  0.334  0.166  1.0
  Ge  Ge13  1  0.166  0.166  0.334  1.0
  Ge  Ge14  1  0.084  0.084  0.916  1.0
  Ge  Ge15  1  0.916  0.916  0.084  1.0
  I  I16  1  0.577  0.577  0.423  1.0
  I  I17  1  0.673  0.673  0.827  1.0
  I  I18  1  0.254  0.254  0.746  1.0
  I  I19  1  0.423  0.423  0.577  1.0
  I  I20  1  0.996  0.996  0.504  1.0
  I  I21  1  0.746  0.746  0.254  1.0
  I  I22  1  0.827  0.827  0.673  1.0
  I  I23  1  0.504  0.504  0.996  1.0
[/CIF]
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The structure described by Ba3GeI2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Ge(1), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of edge and corner-sharing BaGe2I4 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Ba site, Ba(2) is bonded to two equivalent Ge(1), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of edge and corner-sharing BaGe2I4 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. Ge(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form GeBa6 octahedra that share corners with two equivalent I(2)Ba6 octahedra, corners with four equivalent I(1)Ba6 octahedra, edges with three equivalent Ge(1)Ba6 octahedra, edges with four equivalent I(1)Ba6 octahedra, and edges with five equivalent I(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form IBa6 octahedra that share corners with two equivalent I(2)Ba6 octahedra, corners with four equivalent Ge(1)Ba6 octahedra, edges with three equivalent I(1)Ba6 octahedra, edges with four equivalent Ge(1)Ba6 octahedra, and edges with five equivalent I(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second I site, I(2) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form IBa6 octahedra that share corners with two equivalent Ge(1)Ba6 octahedra, corners with two equivalent I(1)Ba6 octahedra, corners with two equivalent I(2)Ba6 octahedra, edges with two equivalent I(2)Ba6 octahedra, edges with five equivalent Ge(1)Ba6 octahedra, and edges with five equivalent I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3GeI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.553
_cell_length_b   15.790
_cell_length_c   8.742
_cell_angle_alpha   79.210
_cell_angle_beta   69.548
_cell_angle_gamma   31.236
_symmetry_Int_Tables_number   1
_cell_volume   1080.528
_cell_formula_units_Z   4
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  0.041  0.459  0.459  1.0
  Ba  Ba1  1  0.791  0.209  0.209  1.0
  Ba  Ba2  1  0.094  0.588  0.944  1.0
  Ba  Ba3  1  0.876  0.306  0.662  1.0
  Ba  Ba4  1  0.588  0.094  0.374  1.0
  Ba  Ba5  1  0.156  0.662  0.306  1.0
  Ba  Ba6  1  0.306  0.876  0.156  1.0
  Ba  Ba7  1  0.374  0.944  0.588  1.0
  Ba  Ba8  1  0.209  0.791  0.791  1.0
  Ba  Ba9  1  0.459  0.041  0.041  1.0
  Ba  Ba10  1  0.944  0.374  0.094  1.0
  Ba  Ba11  1  0.662  0.156  0.876  1.0
  Ge  Ge12  1  0.334  0.334  0.166  1.0
  Ge  Ge13  1  0.166  0.166  0.334  1.0
  Ge  Ge14  1  0.084  0.084  0.916  1.0
  Ge  Ge15  1  0.916  0.916  0.084  1.0
  I  I16  1  0.577  0.577  0.423  1.0
  I  I17  1  0.673  0.673  0.827  1.0
  I  I18  1  0.254  0.254  0.746  1.0
  I  I19  1  0.423  0.423  0.577  1.0
  I  I20  1  0.996  0.996  0.504  1.0
  I  I21  1  0.746  0.746  0.254  1.0
  I  I22  1  0.827  0.827  0.673  1.0
  I  I23  1  0.504  0.504  0.996  1.0
[/CIF]
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