The material structure described by Ba11Bi10 crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Bi(1), one Bi(2), one Bi(4), and four equivalent Bi(3) atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Bi(3) and four equivalent Bi(5) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one Bi(1), two equivalent Bi(3), two equivalent Bi(4), and two equivalent Bi(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one Bi(5), two equivalent Bi(2), two equivalent Bi(3), and two equivalent Bi(4) atoms. There are five inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(3) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(4) atoms. In the third Bi site, Bi(3) is bonded in a 9-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), four equivalent Ba(1), and one Bi(3) atom. In the fourth Bi site, Bi(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and four equivalent Ba(3) atoms. In the fifth Bi site, Bi(5) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(2), four equivalent Ba(3), and two equivalent Bi(5) atoms. is represented by the CIF card [CIF]
data_Ba11Bi10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.406
_cell_length_b   13.406
_cell_length_c   13.747
_cell_angle_alpha   119.183
_cell_angle_beta   119.183
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   1789.265
_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  0.442  0.191  0.383  1.0
  Ba  Ba1  1  0.191  0.442  0.383  1.0
  Ba  Ba2  1  0.191  0.940  0.383  1.0
  Ba  Ba3  1  0.060  0.809  0.617  1.0
  Ba  Ba4  1  0.558  0.809  0.617  1.0
  Ba  Ba5  1  0.809  0.060  0.617  1.0
  Ba  Ba6  1  0.809  0.558  0.617  1.0
  Ba  Ba7  1  0.940  0.191  0.383  1.0
  Ba  Ba8  1  0.347  0.347  0.694  1.0
  Ba  Ba9  1  0.653  0.653  0.306  1.0
  Ba  Ba10  1  0.605  0.275  0.209  1.0
  Ba  Ba11  1  0.934  0.605  0.209  1.0
  Ba  Ba12  1  0.275  0.605  0.209  1.0
  Ba  Ba13  1  0.395  0.725  0.791  1.0
  Ba  Ba14  1  0.395  0.066  0.791  1.0
  Ba  Ba15  1  0.066  0.395  0.791  1.0
  Ba  Ba16  1  0.725  0.395  0.791  1.0
  Ba  Ba17  1  0.605  0.934  0.209  1.0
  Ba  Ba18  1  0.168  0.168  1.000  1.0
  Ba  Ba19  1  0.832  0.168  0.000  1.0
  Ba  Ba20  1  0.168  0.832  0.000  1.0
  Ba  Ba21  1  0.832  0.832  0.000  1.0
  Bi  Bi22  1  0.750  0.250  0.500  1.0
  Bi  Bi23  1  0.250  0.750  0.500  1.0
  Bi  Bi24  1  0.117  0.117  0.234  1.0
  Bi  Bi25  1  0.883  0.883  0.766  1.0
  Bi  Bi26  1  0.530  0.530  0.639  1.0
  Bi  Bi27  1  0.108  0.530  0.639  1.0
  Bi  Bi28  1  0.530  0.108  0.639  1.0
  Bi  Bi29  1  0.892  0.470  0.361  1.0
  Bi  Bi30  1  0.470  0.892  0.361  1.0
  Bi  Bi31  1  0.892  0.892  0.361  1.0
  Bi  Bi32  1  0.470  0.470  0.361  1.0
  Bi  Bi33  1  0.108  0.108  0.639  1.0
  Bi  Bi34  1  0.360  1.000  1.000  1.0
  Bi  Bi35  1  1.000  0.360  1.000  1.0
  Bi  Bi36  1  0.000  0.640  0.000  1.0
  Bi  Bi37  1  0.640  0.000  0.000  1.0
  Bi  Bi38  1  0.619  0.619  0.000  1.0
  Bi  Bi39  1  0.381  0.619  1.000  1.0
  Bi  Bi40  1  0.619  0.381  1.000  1.0
  Bi  Bi41  1  0.381  0.381  1.000  1.0
[/CIF]
.
The material structure described by Ba11Bi10 crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Bi(1), one Bi(2), one Bi(4), and four equivalent Bi(3) atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Bi(3) and four equivalent Bi(5) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one Bi(1), two equivalent Bi(3), two equivalent Bi(4), and two equivalent Bi(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one Bi(5), two equivalent Bi(2), two equivalent Bi(3), and two equivalent Bi(4) atoms. There are five inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(3) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(4) atoms. In the third Bi site, Bi(3) is bonded in a 9-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), four equivalent Ba(1), and one Bi(3) atom. In the fourth Bi site, Bi(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and four equivalent Ba(3) atoms. In the fifth Bi site, Bi(5) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(2), four equivalent Ba(3), and two equivalent Bi(5) atoms. is represented by the CIF card [CIF]
data_Ba11Bi10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.406
_cell_length_b   13.406
_cell_length_c   13.747
_cell_angle_alpha   119.183
_cell_angle_beta   119.183
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   1789.265
_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  0.442  0.191  0.383  1.0
  Ba  Ba1  1  0.191  0.442  0.383  1.0
  Ba  Ba2  1  0.191  0.940  0.383  1.0
  Ba  Ba3  1  0.060  0.809  0.617  1.0
  Ba  Ba4  1  0.558  0.809  0.617  1.0
  Ba  Ba5  1  0.809  0.060  0.617  1.0
  Ba  Ba6  1  0.809  0.558  0.617  1.0
  Ba  Ba7  1  0.940  0.191  0.383  1.0
  Ba  Ba8  1  0.347  0.347  0.694  1.0
  Ba  Ba9  1  0.653  0.653  0.306  1.0
  Ba  Ba10  1  0.605  0.275  0.209  1.0
  Ba  Ba11  1  0.934  0.605  0.209  1.0
  Ba  Ba12  1  0.275  0.605  0.209  1.0
  Ba  Ba13  1  0.395  0.725  0.791  1.0
  Ba  Ba14  1  0.395  0.066  0.791  1.0
  Ba  Ba15  1  0.066  0.395  0.791  1.0
  Ba  Ba16  1  0.725  0.395  0.791  1.0
  Ba  Ba17  1  0.605  0.934  0.209  1.0
  Ba  Ba18  1  0.168  0.168  1.000  1.0
  Ba  Ba19  1  0.832  0.168  0.000  1.0
  Ba  Ba20  1  0.168  0.832  0.000  1.0
  Ba  Ba21  1  0.832  0.832  0.000  1.0
  Bi  Bi22  1  0.750  0.250  0.500  1.0
  Bi  Bi23  1  0.250  0.750  0.500  1.0
  Bi  Bi24  1  0.117  0.117  0.234  1.0
  Bi  Bi25  1  0.883  0.883  0.766  1.0
  Bi  Bi26  1  0.530  0.530  0.639  1.0
  Bi  Bi27  1  0.108  0.530  0.639  1.0
  Bi  Bi28  1  0.530  0.108  0.639  1.0
  Bi  Bi29  1  0.892  0.470  0.361  1.0
  Bi  Bi30  1  0.470  0.892  0.361  1.0
  Bi  Bi31  1  0.892  0.892  0.361  1.0
  Bi  Bi32  1  0.470  0.470  0.361  1.0
  Bi  Bi33  1  0.108  0.108  0.639  1.0
  Bi  Bi34  1  0.360  1.000  1.000  1.0
  Bi  Bi35  1  1.000  0.360  1.000  1.0
  Bi  Bi36  1  0.000  0.640  0.000  1.0
  Bi  Bi37  1  0.640  0.000  0.000  1.0
  Bi  Bi38  1  0.619  0.619  0.000  1.0
  Bi  Bi39  1  0.381  0.619  1.000  1.0
  Bi  Bi40  1  0.619  0.381  1.000  1.0
  Bi  Bi41  1  0.381  0.381  1.000  1.0
[/CIF]
.