The material structure described by Ba3CaIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(4), two equivalent O(5), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ca(1), and one Ir(1) atom. In the second O site, O(4) 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 third 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 fourth O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ca(1), and one Ir(1) atom. In the fifth O site, O(2) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ca(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CaIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   5.929
_cell_length_c   14.595
_cell_angle_alpha   89.755
_cell_angle_beta   89.755
_cell_angle_gamma   119.986
_symmetry_Int_Tables_number   1
_cell_volume   444.425
_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  0.668  0.335  0.412  1.0
  Ba  Ba1  1  0.665  0.332  0.088  1.0
  Ba  Ba2  1  0.001  0.999  0.250  1.0
  Ba  Ba3  1  0.999  0.001  0.750  1.0
  Ba  Ba4  1  0.335  0.668  0.912  1.0
  Ba  Ba5  1  0.332  0.665  0.588  1.0
  Ca  Ca6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.663  0.330  0.664  1.0
  Ir  Ir9  1  0.670  0.337  0.836  1.0
  Ir  Ir10  1  0.337  0.670  0.336  1.0
  Ir  Ir11  1  0.330  0.663  0.164  1.0
  O  O12  1  0.828  0.650  0.909  1.0
  O  O13  1  0.350  0.172  0.591  1.0
  O  O14  1  0.172  0.350  0.091  1.0
  O  O15  1  0.650  0.828  0.409  1.0
  O  O16  1  0.365  0.187  0.914  1.0
  O  O17  1  0.813  0.635  0.586  1.0
  O  O18  1  0.635  0.813  0.086  1.0
  O  O19  1  0.187  0.365  0.414  1.0
  O  O20  1  0.828  0.187  0.912  1.0
  O  O21  1  0.813  0.172  0.588  1.0
  O  O22  1  0.172  0.813  0.088  1.0
  O  O23  1  0.187  0.828  0.412  1.0
  O  O24  1  0.490  0.510  0.250  1.0
  O  O25  1  0.510  0.490  0.750  1.0
  O  O26  1  0.020  0.510  0.253  1.0
  O  O27  1  0.490  0.980  0.247  1.0
  O  O28  1  0.980  0.490  0.747  1.0
  O  O29  1  0.510  0.020  0.753  1.0
[/CIF]
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The material structure described by Ba3CaIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(4), two equivalent O(5), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ca(1), and one Ir(1) atom. In the second O site, O(4) 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 third 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 fourth O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ca(1), and one Ir(1) atom. In the fifth O site, O(2) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ca(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CaIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   5.929
_cell_length_c   14.595
_cell_angle_alpha   89.755
_cell_angle_beta   89.755
_cell_angle_gamma   119.986
_symmetry_Int_Tables_number   1
_cell_volume   444.425
_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  0.668  0.335  0.412  1.0
  Ba  Ba1  1  0.665  0.332  0.088  1.0
  Ba  Ba2  1  0.001  0.999  0.250  1.0
  Ba  Ba3  1  0.999  0.001  0.750  1.0
  Ba  Ba4  1  0.335  0.668  0.912  1.0
  Ba  Ba5  1  0.332  0.665  0.588  1.0
  Ca  Ca6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.663  0.330  0.664  1.0
  Ir  Ir9  1  0.670  0.337  0.836  1.0
  Ir  Ir10  1  0.337  0.670  0.336  1.0
  Ir  Ir11  1  0.330  0.663  0.164  1.0
  O  O12  1  0.828  0.650  0.909  1.0
  O  O13  1  0.350  0.172  0.591  1.0
  O  O14  1  0.172  0.350  0.091  1.0
  O  O15  1  0.650  0.828  0.409  1.0
  O  O16  1  0.365  0.187  0.914  1.0
  O  O17  1  0.813  0.635  0.586  1.0
  O  O18  1  0.635  0.813  0.086  1.0
  O  O19  1  0.187  0.365  0.414  1.0
  O  O20  1  0.828  0.187  0.912  1.0
  O  O21  1  0.813  0.172  0.588  1.0
  O  O22  1  0.172  0.813  0.088  1.0
  O  O23  1  0.187  0.828  0.412  1.0
  O  O24  1  0.490  0.510  0.250  1.0
  O  O25  1  0.510  0.490  0.750  1.0
  O  O26  1  0.020  0.510  0.253  1.0
  O  O27  1  0.490  0.980  0.247  1.0
  O  O28  1  0.980  0.490  0.747  1.0
  O  O29  1  0.510  0.020  0.753  1.0
[/CIF]
.