The material structure described by Ba11In6O3 crystallizes in the tetragonal I4/mcm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to two equivalent In(1), three equivalent In(2), and one O(1) atom. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one In(2), four equivalent In(1), and two equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded in a linear geometry to four equivalent In(1), one O(1), and one O(2) atom. In the fourth Ba site, Ba(4) is bonded in a linear geometry to four equivalent In(1) and two equivalent O(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), four equivalent Ba(3), and one In(2) atom. In the second In site, In(2) is bonded in a 10-coordinate geometry to one Ba(2), six equivalent Ba(1), one In(2), and two equivalent In(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second O site, O(2) is bonded to two equivalent Ba(4) and four equivalent Ba(3) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba11In6O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.366
_cell_length_b   12.367
_cell_length_c   12.366
_cell_angle_alpha   101.928
_cell_angle_beta   101.929
_cell_angle_gamma   125.915
_symmetry_Int_Tables_number   1
_cell_volume   1364.166
_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  0.577  0.327  0.500  1.0
  Ba  Ba1  1  0.827  0.077  0.500  1.0
  Ba  Ba2  1  0.770  0.730  0.500  1.0
  Ba  Ba3  1  0.230  0.270  0.500  1.0
  Ba  Ba4  1  0.624  0.876  0.000  1.0
  Ba  Ba5  1  0.876  0.876  0.252  1.0
  Ba  Ba6  1  0.124  0.124  0.748  1.0
  Ba  Ba7  1  0.923  0.423  0.750  1.0
  Ba  Ba8  1  0.730  0.230  0.960  1.0
  Ba  Ba9  1  0.376  0.124  0.000  1.0
  Ba  Ba10  1  0.270  0.770  0.040  1.0
  Ba  Ba11  1  0.077  0.577  0.250  1.0
  Ba  Ba12  1  0.624  0.624  0.748  1.0
  Ba  Ba13  1  0.124  0.376  0.000  1.0
  Ba  Ba14  1  0.423  0.673  0.500  1.0
  Ba  Ba15  1  0.500  0.500  0.000  1.0
  Ba  Ba16  1  0.876  0.624  0.000  1.0
  Ba  Ba17  1  0.327  0.827  0.750  1.0
  Ba  Ba18  1  0.173  0.923  0.500  1.0
  Ba  Ba19  1  0.000  1.000  0.000  1.0
  Ba  Ba20  1  0.376  0.376  0.252  1.0
  Ba  Ba21  1  0.673  0.173  0.250  1.0
  In  In22  1  0.243  0.999  0.242  1.0
  In  In23  1  0.501  0.257  0.758  1.0
  In  In24  1  0.566  0.066  0.631  1.0
  In  In25  1  0.934  0.566  0.500  1.0
  In  In26  1  0.743  0.501  0.243  1.0
  In  In27  1  0.257  0.499  0.757  1.0
  In  In28  1  0.434  0.934  0.369  1.0
  In  In29  1  0.999  0.757  0.757  1.0
  In  In30  1  0.001  0.243  0.243  1.0
  In  In31  1  0.757  0.001  0.758  1.0
  In  In32  1  0.499  0.743  0.242  1.0
  In  In33  1  0.066  0.434  0.500  1.0
  O  O34  1  0.000  1.000  0.500  1.0
  O  O35  1  0.750  0.750  0.000  1.0
  O  O36  1  0.500  0.000  0.000  1.0
  O  O37  1  0.250  0.250  0.000  1.0
  O  O38  1  0.500  0.500  0.500  1.0
  O  O39  1  1.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Ba11In6O3 crystallizes in the tetragonal I4/mcm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to two equivalent In(1), three equivalent In(2), and one O(1) atom. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one In(2), four equivalent In(1), and two equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded in a linear geometry to four equivalent In(1), one O(1), and one O(2) atom. In the fourth Ba site, Ba(4) is bonded in a linear geometry to four equivalent In(1) and two equivalent O(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), four equivalent Ba(3), and one In(2) atom. In the second In site, In(2) is bonded in a 10-coordinate geometry to one Ba(2), six equivalent Ba(1), one In(2), and two equivalent In(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second O site, O(2) is bonded to two equivalent Ba(4) and four equivalent Ba(3) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba11In6O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.366
_cell_length_b   12.367
_cell_length_c   12.366
_cell_angle_alpha   101.928
_cell_angle_beta   101.929
_cell_angle_gamma   125.915
_symmetry_Int_Tables_number   1
_cell_volume   1364.166
_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  0.577  0.327  0.500  1.0
  Ba  Ba1  1  0.827  0.077  0.500  1.0
  Ba  Ba2  1  0.770  0.730  0.500  1.0
  Ba  Ba3  1  0.230  0.270  0.500  1.0
  Ba  Ba4  1  0.624  0.876  0.000  1.0
  Ba  Ba5  1  0.876  0.876  0.252  1.0
  Ba  Ba6  1  0.124  0.124  0.748  1.0
  Ba  Ba7  1  0.923  0.423  0.750  1.0
  Ba  Ba8  1  0.730  0.230  0.960  1.0
  Ba  Ba9  1  0.376  0.124  0.000  1.0
  Ba  Ba10  1  0.270  0.770  0.040  1.0
  Ba  Ba11  1  0.077  0.577  0.250  1.0
  Ba  Ba12  1  0.624  0.624  0.748  1.0
  Ba  Ba13  1  0.124  0.376  0.000  1.0
  Ba  Ba14  1  0.423  0.673  0.500  1.0
  Ba  Ba15  1  0.500  0.500  0.000  1.0
  Ba  Ba16  1  0.876  0.624  0.000  1.0
  Ba  Ba17  1  0.327  0.827  0.750  1.0
  Ba  Ba18  1  0.173  0.923  0.500  1.0
  Ba  Ba19  1  0.000  1.000  0.000  1.0
  Ba  Ba20  1  0.376  0.376  0.252  1.0
  Ba  Ba21  1  0.673  0.173  0.250  1.0
  In  In22  1  0.243  0.999  0.242  1.0
  In  In23  1  0.501  0.257  0.758  1.0
  In  In24  1  0.566  0.066  0.631  1.0
  In  In25  1  0.934  0.566  0.500  1.0
  In  In26  1  0.743  0.501  0.243  1.0
  In  In27  1  0.257  0.499  0.757  1.0
  In  In28  1  0.434  0.934  0.369  1.0
  In  In29  1  0.999  0.757  0.757  1.0
  In  In30  1  0.001  0.243  0.243  1.0
  In  In31  1  0.757  0.001  0.758  1.0
  In  In32  1  0.499  0.743  0.242  1.0
  In  In33  1  0.066  0.434  0.500  1.0
  O  O34  1  0.000  1.000  0.500  1.0
  O  O35  1  0.750  0.750  0.000  1.0
  O  O36  1  0.500  0.000  0.000  1.0
  O  O37  1  0.250  0.250  0.000  1.0
  O  O38  1  0.500  0.500  0.500  1.0
  O  O39  1  1.000  0.500  0.000  1.0
[/CIF]
.