The compound described by Ba3BeIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) 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(2)O12 cuboctahedra, faces with two equivalent Be(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Be(1)O6 octahedra, and faces with five equivalent Ir(1)O6 octahedra. Be(1) is bonded to six equivalent O(1) atoms to form BeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Ir(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent Be(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with five equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), three equivalent Ba(2), one Be(1), and one Ir(1) atom to form distorted OBa4BeIr octahedra that share corners with eight equivalent O(2)Ba4Ir2 octahedra, corners with fourteen equivalent O(1)Ba4BeIr octahedra, edges with two equivalent O(1)Ba4BeIr octahedra, edges with two equivalent O(2)Ba4Ir2 octahedra, faces with two equivalent O(2)Ba4Ir2 octahedra, and faces with six equivalent O(1)Ba4BeIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form distorted OBa4Ir2 octahedra that share corners with six equivalent O(2)Ba4Ir2 octahedra, corners with sixteen equivalent O(1)Ba4BeIr octahedra, edges with four equivalent O(1)Ba4BeIr octahedra, faces with four equivalent O(1)Ba4BeIr octahedra, and faces with four equivalent O(2)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Ba3BeIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.662
_cell_length_b   5.662
_cell_length_c   6.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   192.599
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.837  1.0
  Ba  Ba2  1  0.333  0.667  0.163  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
  Ir  Ir4  1  0.667  0.333  0.325  1.0
  Ir  Ir5  1  0.333  0.667  0.675  1.0
  O  O6  1  0.669  0.835  0.835  1.0
  O  O7  1  0.331  0.165  0.165  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.165  0.331  0.835  1.0
  O  O11  1  0.835  0.669  0.165  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.165  0.835  0.835  1.0
  O  O14  1  0.835  0.165  0.165  1.0
[/CIF]
.
The compound described by Ba3BeIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) 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(2)O12 cuboctahedra, faces with two equivalent Be(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with nine equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Be(1)O6 octahedra, and faces with five equivalent Ir(1)O6 octahedra. Be(1) is bonded to six equivalent O(1) atoms to form BeO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Ir(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent Be(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with five equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), three equivalent Ba(2), one Be(1), and one Ir(1) atom to form distorted OBa4BeIr octahedra that share corners with eight equivalent O(2)Ba4Ir2 octahedra, corners with fourteen equivalent O(1)Ba4BeIr octahedra, edges with two equivalent O(1)Ba4BeIr octahedra, edges with two equivalent O(2)Ba4Ir2 octahedra, faces with two equivalent O(2)Ba4Ir2 octahedra, and faces with six equivalent O(1)Ba4BeIr octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form distorted OBa4Ir2 octahedra that share corners with six equivalent O(2)Ba4Ir2 octahedra, corners with sixteen equivalent O(1)Ba4BeIr octahedra, edges with four equivalent O(1)Ba4BeIr octahedra, faces with four equivalent O(1)Ba4BeIr octahedra, and faces with four equivalent O(2)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Ba3BeIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.662
_cell_length_b   5.662
_cell_length_c   6.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   192.599
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.837  1.0
  Ba  Ba2  1  0.333  0.667  0.163  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
  Ir  Ir4  1  0.667  0.333  0.325  1.0
  Ir  Ir5  1  0.333  0.667  0.675  1.0
  O  O6  1  0.669  0.835  0.835  1.0
  O  O7  1  0.331  0.165  0.165  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.165  0.331  0.835  1.0
  O  O11  1  0.835  0.669  0.165  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.165  0.835  0.835  1.0
  O  O14  1  0.835  0.165  0.165  1.0
[/CIF]
.