The compound described by BaSr2In6O12 crystallizes in the trigonal P3 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(4) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second In site, In(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), one In(1), and two equivalent In(2) atoms to form a mixture of distorted corner and edge-sharing OSr2In3 square pyramids. In the second O site, O(2) is bonded to two equivalent Sr(1), one In(2), and two equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing OSr2In3 square pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one In(1), and two equivalent In(2) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one In(2), and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_BaSr2In6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.355
_cell_length_b   10.125
_cell_length_c   10.124
_cell_angle_alpha   119.998
_cell_angle_beta   90.002
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.801
_cell_formula_units_Z   1
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  0.662  0.000  1.000  1.0
  Sr  Sr1  1  0.750  0.667  0.333  1.0
  Sr  Sr2  1  0.250  0.333  0.667  1.0
  In  In3  1  0.751  0.351  0.002  1.0
  In  In4  1  0.751  0.998  0.350  1.0
  In  In5  1  0.751  0.650  0.649  1.0
  In  In6  1  0.248  0.651  0.999  1.0
  In  In7  1  0.248  0.001  0.652  1.0
  In  In8  1  0.248  0.348  0.349  1.0
  O  O9  1  0.749  0.125  0.603  1.0
  O  O10  1  0.749  0.397  0.522  1.0
  O  O11  1  0.749  0.478  0.875  1.0
  O  O12  1  0.250  0.877  0.399  1.0
  O  O13  1  0.250  0.601  0.478  1.0
  O  O14  1  0.250  0.522  0.123  1.0
  O  O15  1  0.748  0.888  0.694  1.0
  O  O16  1  0.748  0.306  0.194  1.0
  O  O17  1  0.748  0.806  0.112  1.0
  O  O18  1  0.249  0.106  0.292  1.0
  O  O19  1  0.249  0.708  0.813  1.0
  O  O20  1  0.249  0.187  0.894  1.0
[/CIF]
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The compound described by BaSr2In6O12 crystallizes in the trigonal P3 space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(4) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second In site, In(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), one In(1), and two equivalent In(2) atoms to form a mixture of distorted corner and edge-sharing OSr2In3 square pyramids. In the second O site, O(2) is bonded to two equivalent Sr(1), one In(2), and two equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing OSr2In3 square pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one In(1), and two equivalent In(2) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one In(2), and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_BaSr2In6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.355
_cell_length_b   10.125
_cell_length_c   10.124
_cell_angle_alpha   119.998
_cell_angle_beta   90.002
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.801
_cell_formula_units_Z   1
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  0.662  0.000  1.000  1.0
  Sr  Sr1  1  0.750  0.667  0.333  1.0
  Sr  Sr2  1  0.250  0.333  0.667  1.0
  In  In3  1  0.751  0.351  0.002  1.0
  In  In4  1  0.751  0.998  0.350  1.0
  In  In5  1  0.751  0.650  0.649  1.0
  In  In6  1  0.248  0.651  0.999  1.0
  In  In7  1  0.248  0.001  0.652  1.0
  In  In8  1  0.248  0.348  0.349  1.0
  O  O9  1  0.749  0.125  0.603  1.0
  O  O10  1  0.749  0.397  0.522  1.0
  O  O11  1  0.749  0.478  0.875  1.0
  O  O12  1  0.250  0.877  0.399  1.0
  O  O13  1  0.250  0.601  0.478  1.0
  O  O14  1  0.250  0.522  0.123  1.0
  O  O15  1  0.748  0.888  0.694  1.0
  O  O16  1  0.748  0.306  0.194  1.0
  O  O17  1  0.748  0.806  0.112  1.0
  O  O18  1  0.249  0.106  0.292  1.0
  O  O19  1  0.249  0.708  0.813  1.0
  O  O20  1  0.249  0.187  0.894  1.0
[/CIF]
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