The material structure described by Ba2ErReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Er(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. Er(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ErO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Er(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Er(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Er(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Er(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_Ba2ErReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.965
_cell_length_c   5.965
_cell_angle_alpha   119.962
_cell_angle_beta   90.000
_cell_angle_gamma   119.926
_symmetry_Int_Tables_number   1
_cell_volume   150.000
_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  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Er  Er2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.264  0.527  0.244  1.0
  O  O4  1  0.736  0.473  0.756  1.0
  O  O5  1  0.274  0.020  0.274  1.0
  O  O6  1  0.726  0.980  0.726  1.0
  O  O7  1  0.254  0.980  0.726  1.0
  O  O8  1  0.746  0.020  0.274  1.0
  Re  Re9  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Ba2ErReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Er(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. Er(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ErO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Er(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Er(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Er(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Er(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_Ba2ErReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.965
_cell_length_c   5.965
_cell_angle_alpha   119.962
_cell_angle_beta   90.000
_cell_angle_gamma   119.926
_symmetry_Int_Tables_number   1
_cell_volume   150.000
_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  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Er  Er2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.264  0.527  0.244  1.0
  O  O4  1  0.736  0.473  0.756  1.0
  O  O5  1  0.274  0.020  0.274  1.0
  O  O6  1  0.726  0.980  0.726  1.0
  O  O7  1  0.254  0.980  0.726  1.0
  O  O8  1  0.746  0.020  0.274  1.0
  Re  Re9  1  0.500  0.000  0.500  1.0
[/CIF]
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