The material described by Ba2LiSi3 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 Si(2), and two equivalent Si(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Li(1), two equivalent Si(2), and six equivalent Si(1) atoms to form distorted BaLi4Si8 cuboctahedra that share edges with six equivalent Ba(2)Li2Si10 cuboctahedra, edges with six equivalent Ba(1)Li4Si8 cuboctahedra, faces with three equivalent Ba(1)Li4Si8 cuboctahedra, and faces with five equivalent Ba(2)Li2Si10 cuboctahedra. In the second Ba site, Ba(2) is bonded to two equivalent Li(1), four equivalent Si(2), and six equivalent Si(1) atoms to form distorted BaLi2Si10 cuboctahedra that share edges with six equivalent Ba(2)Li2Si10 cuboctahedra, edges with six equivalent Ba(1)Li4Si8 cuboctahedra, faces with three equivalent Ba(2)Li2Si10 cuboctahedra, and faces with five equivalent Ba(1)Li4Si8 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(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 Si site, Si(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 card [CIF]
data_Ba2LiSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.413
_cell_length_b   10.743
_cell_length_c   8.767
_cell_angle_alpha   78.296
_cell_angle_beta   57.943
_cell_angle_gamma   43.761
_symmetry_Int_Tables_number   1
_cell_volume   652.050
_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  0.876  0.876  0.124  1.0
  Ba  Ba1  1  0.124  0.124  0.876  1.0
  Ba  Ba2  1  0.374  0.374  0.126  1.0
  Ba  Ba3  1  0.126  0.126  0.374  1.0
  Ba  Ba4  1  0.625  0.625  0.375  1.0
  Ba  Ba5  1  0.375  0.375  0.625  1.0
  Ba  Ba6  1  0.625  0.625  0.875  1.0
  Ba  Ba7  1  0.875  0.875  0.625  1.0
  Li  Li8  1  0.168  0.832  0.168  1.0
  Li  Li9  1  0.832  0.168  0.832  1.0
  Li  Li10  1  0.082  0.418  0.082  1.0
  Li  Li11  1  0.418  0.082  0.418  1.0
  Si  Si12  1  0.654  0.339  0.189  1.0
  Si  Si13  1  0.818  0.189  0.339  1.0
  Si  Si14  1  0.189  0.818  0.654  1.0
  Si  Si15  1  0.339  0.654  0.818  1.0
  Si  Si16  1  0.593  0.907  0.593  1.0
  Si  Si17  1  0.907  0.593  0.907  1.0
  Si  Si18  1  0.657  0.343  0.657  1.0
  Si  Si19  1  0.343  0.657  0.343  1.0
  Si  Si20  1  0.911  0.596  0.432  1.0
  Si  Si21  1  0.061  0.432  0.596  1.0
  Si  Si22  1  0.432  0.061  0.911  1.0
  Si  Si23  1  0.596  0.911  0.061  1.0
[/CIF]
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The material described by Ba2LiSi3 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 Si(2), and two equivalent Si(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Li(1), two equivalent Si(2), and six equivalent Si(1) atoms to form distorted BaLi4Si8 cuboctahedra that share edges with six equivalent Ba(2)Li2Si10 cuboctahedra, edges with six equivalent Ba(1)Li4Si8 cuboctahedra, faces with three equivalent Ba(1)Li4Si8 cuboctahedra, and faces with five equivalent Ba(2)Li2Si10 cuboctahedra. In the second Ba site, Ba(2) is bonded to two equivalent Li(1), four equivalent Si(2), and six equivalent Si(1) atoms to form distorted BaLi2Si10 cuboctahedra that share edges with six equivalent Ba(2)Li2Si10 cuboctahedra, edges with six equivalent Ba(1)Li4Si8 cuboctahedra, faces with three equivalent Ba(2)Li2Si10 cuboctahedra, and faces with five equivalent Ba(1)Li4Si8 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(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 Si site, Si(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 card [CIF]
data_Ba2LiSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.413
_cell_length_b   10.743
_cell_length_c   8.767
_cell_angle_alpha   78.296
_cell_angle_beta   57.943
_cell_angle_gamma   43.761
_symmetry_Int_Tables_number   1
_cell_volume   652.050
_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  0.876  0.876  0.124  1.0
  Ba  Ba1  1  0.124  0.124  0.876  1.0
  Ba  Ba2  1  0.374  0.374  0.126  1.0
  Ba  Ba3  1  0.126  0.126  0.374  1.0
  Ba  Ba4  1  0.625  0.625  0.375  1.0
  Ba  Ba5  1  0.375  0.375  0.625  1.0
  Ba  Ba6  1  0.625  0.625  0.875  1.0
  Ba  Ba7  1  0.875  0.875  0.625  1.0
  Li  Li8  1  0.168  0.832  0.168  1.0
  Li  Li9  1  0.832  0.168  0.832  1.0
  Li  Li10  1  0.082  0.418  0.082  1.0
  Li  Li11  1  0.418  0.082  0.418  1.0
  Si  Si12  1  0.654  0.339  0.189  1.0
  Si  Si13  1  0.818  0.189  0.339  1.0
  Si  Si14  1  0.189  0.818  0.654  1.0
  Si  Si15  1  0.339  0.654  0.818  1.0
  Si  Si16  1  0.593  0.907  0.593  1.0
  Si  Si17  1  0.907  0.593  0.907  1.0
  Si  Si18  1  0.657  0.343  0.657  1.0
  Si  Si19  1  0.343  0.657  0.343  1.0
  Si  Si20  1  0.911  0.596  0.432  1.0
  Si  Si21  1  0.061  0.432  0.596  1.0
  Si  Si22  1  0.432  0.061  0.911  1.0
  Si  Si23  1  0.596  0.911  0.061  1.0
[/CIF]
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