The compound described by Ba5Si3 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Si(2) and three equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one Si(2) and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 square pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a distorted q6 geometry to one Ba(2) and eight equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.543
_cell_length_b   8.543
_cell_length_c   16.641
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1214.435
_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  0.053  0.919  0.110  1.0
  Ba  Ba1  1  0.919  0.447  0.110  1.0
  Ba  Ba2  1  0.250  0.250  0.719  1.0
  Ba  Ba3  1  0.081  0.947  0.390  1.0
  Ba  Ba4  1  0.419  0.947  0.890  1.0
  Ba  Ba5  1  0.947  0.419  0.390  1.0
  Ba  Ba6  1  0.419  0.553  0.390  1.0
  Ba  Ba7  1  0.919  0.053  0.610  1.0
  Ba  Ba8  1  0.081  0.553  0.890  1.0
  Ba  Ba9  1  0.947  0.081  0.890  1.0
  Ba  Ba10  1  0.250  0.250  0.219  1.0
  Ba  Ba11  1  0.581  0.447  0.610  1.0
  Ba  Ba12  1  0.053  0.581  0.610  1.0
  Ba  Ba13  1  0.553  0.081  0.390  1.0
  Ba  Ba14  1  0.553  0.419  0.890  1.0
  Ba  Ba15  1  0.581  0.053  0.110  1.0
  Ba  Ba16  1  0.750  0.750  0.281  1.0
  Ba  Ba17  1  0.750  0.750  0.781  1.0
  Ba  Ba18  1  0.447  0.581  0.110  1.0
  Ba  Ba19  1  0.447  0.919  0.610  1.0
  Si  Si20  1  0.851  0.351  0.750  1.0
  Si  Si21  1  0.149  0.851  0.750  1.0
  Si  Si22  1  0.750  0.750  0.990  1.0
  Si  Si23  1  0.351  0.851  0.250  1.0
  Si  Si24  1  0.250  0.250  0.010  1.0
  Si  Si25  1  0.851  0.149  0.250  1.0
  Si  Si26  1  0.351  0.649  0.750  1.0
  Si  Si27  1  0.649  0.149  0.750  1.0
  Si  Si28  1  0.149  0.649  0.250  1.0
  Si  Si29  1  0.649  0.351  0.250  1.0
  Si  Si30  1  0.250  0.250  0.510  1.0
  Si  Si31  1  0.750  0.750  0.490  1.0
[/CIF]
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The compound described by Ba5Si3 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Si(2) and three equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one Si(2) and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 square pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a distorted q6 geometry to one Ba(2) and eight equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.543
_cell_length_b   8.543
_cell_length_c   16.641
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1214.435
_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  0.053  0.919  0.110  1.0
  Ba  Ba1  1  0.919  0.447  0.110  1.0
  Ba  Ba2  1  0.250  0.250  0.719  1.0
  Ba  Ba3  1  0.081  0.947  0.390  1.0
  Ba  Ba4  1  0.419  0.947  0.890  1.0
  Ba  Ba5  1  0.947  0.419  0.390  1.0
  Ba  Ba6  1  0.419  0.553  0.390  1.0
  Ba  Ba7  1  0.919  0.053  0.610  1.0
  Ba  Ba8  1  0.081  0.553  0.890  1.0
  Ba  Ba9  1  0.947  0.081  0.890  1.0
  Ba  Ba10  1  0.250  0.250  0.219  1.0
  Ba  Ba11  1  0.581  0.447  0.610  1.0
  Ba  Ba12  1  0.053  0.581  0.610  1.0
  Ba  Ba13  1  0.553  0.081  0.390  1.0
  Ba  Ba14  1  0.553  0.419  0.890  1.0
  Ba  Ba15  1  0.581  0.053  0.110  1.0
  Ba  Ba16  1  0.750  0.750  0.281  1.0
  Ba  Ba17  1  0.750  0.750  0.781  1.0
  Ba  Ba18  1  0.447  0.581  0.110  1.0
  Ba  Ba19  1  0.447  0.919  0.610  1.0
  Si  Si20  1  0.851  0.351  0.750  1.0
  Si  Si21  1  0.149  0.851  0.750  1.0
  Si  Si22  1  0.750  0.750  0.990  1.0
  Si  Si23  1  0.351  0.851  0.250  1.0
  Si  Si24  1  0.250  0.250  0.010  1.0
  Si  Si25  1  0.851  0.149  0.250  1.0
  Si  Si26  1  0.351  0.649  0.750  1.0
  Si  Si27  1  0.649  0.149  0.750  1.0
  Si  Si28  1  0.149  0.649  0.250  1.0
  Si  Si29  1  0.649  0.351  0.250  1.0
  Si  Si30  1  0.250  0.250  0.510  1.0
  Si  Si31  1  0.750  0.750  0.490  1.0
[/CIF]
.