The crystal structure described by LiBa2Ge3 crystallizes in the orthorhombic Fddd space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(2), four equivalent Ba(1), one Ge(2), and two equivalent Ge(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Li(1), two equivalent Ge(2), and six equivalent Ge(1) atoms to form distorted BaLi4Ge8 cuboctahedra that share edges with six equivalent Ba(2)Li2Ge10 cuboctahedra, edges with six equivalent Ba(1)Li4Ge8 cuboctahedra, faces with three equivalent Ba(1)Li4Ge8 cuboctahedra, and faces with five equivalent Ba(2)Li2Ge10 cuboctahedra. In the second Ba site, Ba(2) is bonded to two equivalent Li(1), four equivalent Ge(2), and six equivalent Ge(1) atoms to form distorted BaLi2Ge10 cuboctahedra that share edges with six equivalent Ba(2)Li2Ge10 cuboctahedra, edges with six equivalent Ba(1)Li4Ge8 cuboctahedra, faces with three equivalent Ba(2)Li2Ge10 cuboctahedra, and faces with five equivalent Ba(1)Li4Ge8 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Li(1), two equivalent Ba(1), and four equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba2LiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.516
_cell_length_b   10.803
_cell_length_c   8.916
_cell_angle_alpha   78.151
_cell_angle_beta   57.645
_cell_angle_gamma   44.204
_symmetry_Int_Tables_number   1
_cell_volume   676.718
_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  0.376  0.376  0.624  1.0
  Ba  Ba1  1  0.624  0.624  0.376  1.0
  Ba  Ba2  1  0.874  0.874  0.626  1.0
  Ba  Ba3  1  0.626  0.626  0.874  1.0
  Ba  Ba4  1  0.123  0.123  0.877  1.0
  Ba  Ba5  1  0.877  0.877  0.123  1.0
  Ba  Ba6  1  0.127  0.127  0.373  1.0
  Ba  Ba7  1  0.373  0.373  0.127  1.0
  Li  Li8  1  0.668  0.332  0.668  1.0
  Li  Li9  1  0.332  0.668  0.332  1.0
  Li  Li10  1  0.582  0.918  0.582  1.0
  Li  Li11  1  0.918  0.582  0.918  1.0
  Ge  Ge12  1  0.159  0.833  0.678  1.0
  Ge  Ge13  1  0.330  0.678  0.833  1.0
  Ge  Ge14  1  0.678  0.330  0.159  1.0
  Ge  Ge15  1  0.833  0.159  0.330  1.0
  Ge  Ge16  1  0.087  0.413  0.087  1.0
  Ge  Ge17  1  0.413  0.087  0.413  1.0
  Ge  Ge18  1  0.163  0.837  0.163  1.0
  Ge  Ge19  1  0.837  0.163  0.837  1.0
  Ge  Ge20  1  0.417  0.091  0.920  1.0
  Ge  Ge21  1  0.572  0.920  0.091  1.0
  Ge  Ge22  1  0.920  0.572  0.417  1.0
  Ge  Ge23  1  0.091  0.417  0.572  1.0
[/CIF]
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The crystal structure described by LiBa2Ge3 crystallizes in the orthorhombic Fddd space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(2), four equivalent Ba(1), one Ge(2), and two equivalent Ge(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Li(1), two equivalent Ge(2), and six equivalent Ge(1) atoms to form distorted BaLi4Ge8 cuboctahedra that share edges with six equivalent Ba(2)Li2Ge10 cuboctahedra, edges with six equivalent Ba(1)Li4Ge8 cuboctahedra, faces with three equivalent Ba(1)Li4Ge8 cuboctahedra, and faces with five equivalent Ba(2)Li2Ge10 cuboctahedra. In the second Ba site, Ba(2) is bonded to two equivalent Li(1), four equivalent Ge(2), and six equivalent Ge(1) atoms to form distorted BaLi2Ge10 cuboctahedra that share edges with six equivalent Ba(2)Li2Ge10 cuboctahedra, edges with six equivalent Ba(1)Li4Ge8 cuboctahedra, faces with three equivalent Ba(2)Li2Ge10 cuboctahedra, and faces with five equivalent Ba(1)Li4Ge8 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Li(1), two equivalent Ba(1), and four equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba2LiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.516
_cell_length_b   10.803
_cell_length_c   8.916
_cell_angle_alpha   78.151
_cell_angle_beta   57.645
_cell_angle_gamma   44.204
_symmetry_Int_Tables_number   1
_cell_volume   676.718
_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  0.376  0.376  0.624  1.0
  Ba  Ba1  1  0.624  0.624  0.376  1.0
  Ba  Ba2  1  0.874  0.874  0.626  1.0
  Ba  Ba3  1  0.626  0.626  0.874  1.0
  Ba  Ba4  1  0.123  0.123  0.877  1.0
  Ba  Ba5  1  0.877  0.877  0.123  1.0
  Ba  Ba6  1  0.127  0.127  0.373  1.0
  Ba  Ba7  1  0.373  0.373  0.127  1.0
  Li  Li8  1  0.668  0.332  0.668  1.0
  Li  Li9  1  0.332  0.668  0.332  1.0
  Li  Li10  1  0.582  0.918  0.582  1.0
  Li  Li11  1  0.918  0.582  0.918  1.0
  Ge  Ge12  1  0.159  0.833  0.678  1.0
  Ge  Ge13  1  0.330  0.678  0.833  1.0
  Ge  Ge14  1  0.678  0.330  0.159  1.0
  Ge  Ge15  1  0.833  0.159  0.330  1.0
  Ge  Ge16  1  0.087  0.413  0.087  1.0
  Ge  Ge17  1  0.413  0.087  0.413  1.0
  Ge  Ge18  1  0.163  0.837  0.163  1.0
  Ge  Ge19  1  0.837  0.163  0.837  1.0
  Ge  Ge20  1  0.417  0.091  0.920  1.0
  Ge  Ge21  1  0.572  0.920  0.091  1.0
  Ge  Ge22  1  0.920  0.572  0.417  1.0
  Ge  Ge23  1  0.091  0.417  0.572  1.0
[/CIF]
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