The compound described by Ba3LaIr2O9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(5), two equivalent O(2), three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent La(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. La(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-7°. Ir(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent La(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the second O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one La(1), and one Ir(1) atom. In the third O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the fourth O site, O(3) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one La(1), and one Ir(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba3LaIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   15.170
_cell_angle_alpha   89.634
_cell_angle_beta   89.634
_cell_angle_gamma   119.962
_symmetry_Int_Tables_number   1
_cell_volume   476.485
_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  0.670  0.336  0.398  1.0
  Ba  Ba1  1  0.664  0.330  0.102  1.0
  Ba  Ba2  1  0.336  0.670  0.898  1.0
  Ba  Ba3  1  0.001  0.999  0.250  1.0
  Ba  Ba4  1  0.999  0.001  0.750  1.0
  Ba  Ba5  1  0.330  0.664  0.602  1.0
  La  La6  1  0.000  0.000  0.000  1.0
  La  La7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.326  0.660  0.167  1.0
  Ir  Ir9  1  0.340  0.674  0.333  1.0
  Ir  Ir10  1  0.674  0.340  0.833  1.0
  Ir  Ir11  1  0.660  0.326  0.667  1.0
  O  O12  1  0.163  0.809  0.094  1.0
  O  O13  1  0.191  0.837  0.406  1.0
  O  O14  1  0.018  0.507  0.254  1.0
  O  O15  1  0.507  0.018  0.754  1.0
  O  O16  1  0.837  0.191  0.906  1.0
  O  O17  1  0.810  0.626  0.587  1.0
  O  O18  1  0.626  0.810  0.087  1.0
  O  O19  1  0.165  0.345  0.097  1.0
  O  O20  1  0.374  0.190  0.913  1.0
  O  O21  1  0.655  0.835  0.403  1.0
  O  O22  1  0.493  0.982  0.246  1.0
  O  O23  1  0.509  0.491  0.750  1.0
  O  O24  1  0.835  0.655  0.903  1.0
  O  O25  1  0.345  0.165  0.597  1.0
  O  O26  1  0.809  0.163  0.594  1.0
  O  O27  1  0.491  0.509  0.250  1.0
  O  O28  1  0.982  0.493  0.746  1.0
  O  O29  1  0.190  0.374  0.413  1.0
[/CIF]
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The compound described by Ba3LaIr2O9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(5), two equivalent O(2), three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent La(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. La(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-7°. Ir(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent La(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the second O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one La(1), and one Ir(1) atom. In the third O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the fourth O site, O(3) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one La(1), and one Ir(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba3LaIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.021
_cell_length_c   15.170
_cell_angle_alpha   89.634
_cell_angle_beta   89.634
_cell_angle_gamma   119.962
_symmetry_Int_Tables_number   1
_cell_volume   476.485
_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  0.670  0.336  0.398  1.0
  Ba  Ba1  1  0.664  0.330  0.102  1.0
  Ba  Ba2  1  0.336  0.670  0.898  1.0
  Ba  Ba3  1  0.001  0.999  0.250  1.0
  Ba  Ba4  1  0.999  0.001  0.750  1.0
  Ba  Ba5  1  0.330  0.664  0.602  1.0
  La  La6  1  0.000  0.000  0.000  1.0
  La  La7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.326  0.660  0.167  1.0
  Ir  Ir9  1  0.340  0.674  0.333  1.0
  Ir  Ir10  1  0.674  0.340  0.833  1.0
  Ir  Ir11  1  0.660  0.326  0.667  1.0
  O  O12  1  0.163  0.809  0.094  1.0
  O  O13  1  0.191  0.837  0.406  1.0
  O  O14  1  0.018  0.507  0.254  1.0
  O  O15  1  0.507  0.018  0.754  1.0
  O  O16  1  0.837  0.191  0.906  1.0
  O  O17  1  0.810  0.626  0.587  1.0
  O  O18  1  0.626  0.810  0.087  1.0
  O  O19  1  0.165  0.345  0.097  1.0
  O  O20  1  0.374  0.190  0.913  1.0
  O  O21  1  0.655  0.835  0.403  1.0
  O  O22  1  0.493  0.982  0.246  1.0
  O  O23  1  0.509  0.491  0.750  1.0
  O  O24  1  0.835  0.655  0.903  1.0
  O  O25  1  0.345  0.165  0.597  1.0
  O  O26  1  0.809  0.163  0.594  1.0
  O  O27  1  0.491  0.509  0.250  1.0
  O  O28  1  0.982  0.493  0.746  1.0
  O  O29  1  0.190  0.374  0.413  1.0
[/CIF]
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