The material described by Ba2GdRuO6 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 Gd(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GdO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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 Gd(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Gd(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Gd(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2GdRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.001
_cell_length_b   6.003
_cell_length_c   6.004
_cell_angle_alpha   60.085
_cell_angle_beta   60.017
_cell_angle_gamma   60.009
_symmetry_Int_Tables_number   1
_cell_volume   153.071
_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  0.250  0.250  1.0
  Ba  Ba1  1  0.250  0.750  0.750  1.0
  Gd  Gd2  1  0.500  0.000  0.000  1.0
  O  O3  1  0.234  0.287  0.246  1.0
  O  O4  1  0.766  0.713  0.754  1.0
  O  O5  1  0.756  0.744  0.277  1.0
  O  O6  1  0.777  0.256  0.723  1.0
  O  O7  1  0.244  0.256  0.723  1.0
  O  O8  1  0.223  0.744  0.277  1.0
  Ru  Ru9  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Ba2GdRuO6 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 Gd(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GdO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Gd(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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 Gd(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Gd(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Gd(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2GdRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.001
_cell_length_b   6.003
_cell_length_c   6.004
_cell_angle_alpha   60.085
_cell_angle_beta   60.017
_cell_angle_gamma   60.009
_symmetry_Int_Tables_number   1
_cell_volume   153.071
_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  0.250  0.250  1.0
  Ba  Ba1  1  0.250  0.750  0.750  1.0
  Gd  Gd2  1  0.500  0.000  0.000  1.0
  O  O3  1  0.234  0.287  0.246  1.0
  O  O4  1  0.766  0.713  0.754  1.0
  O  O5  1  0.756  0.744  0.277  1.0
  O  O6  1  0.777  0.256  0.723  1.0
  O  O7  1  0.244  0.256  0.723  1.0
  O  O8  1  0.223  0.744  0.277  1.0
  Ru  Ru9  1  0.000  0.500  0.500  1.0
[/CIF]
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