The compound described by Ba2LuReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 Lu(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. Lu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LuO6 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 3-4°. Re(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ReO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Lu(1), and one Re(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Lu(1), and one Re(1) atom. is represented by the CIF file [CIF]
data_Ba2LuReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.923
_cell_length_b   5.923
_cell_length_c   5.925
_cell_angle_alpha   60.012
_cell_angle_beta   60.012
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   147.027
_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  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Re  Re3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.262  0.262  0.750  1.0
  O  O5  1  0.738  0.738  0.250  1.0
  O  O6  1  0.744  0.268  0.732  1.0
  O  O7  1  0.256  0.732  0.268  1.0
  O  O8  1  0.732  0.256  0.268  1.0
  O  O9  1  0.268  0.744  0.732  1.0
[/CIF]
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The compound described by Ba2LuReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 Lu(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. Lu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LuO6 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 3-4°. Re(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ReO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Lu(1), and one Re(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Lu(1), and one Re(1) atom. is represented by the CIF file [CIF]
data_Ba2LuReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.923
_cell_length_b   5.923
_cell_length_c   5.925
_cell_angle_alpha   60.012
_cell_angle_beta   60.012
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   147.027
_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  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Re  Re3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.262  0.262  0.750  1.0
  O  O5  1  0.738  0.738  0.250  1.0
  O  O6  1  0.744  0.268  0.732  1.0
  O  O7  1  0.256  0.732  0.268  1.0
  O  O8  1  0.732  0.256  0.268  1.0
  O  O9  1  0.268  0.744  0.732  1.0
[/CIF]
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