The material structure described by Ba2MgLuRuO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2), one O(3), and two equivalent O(1) atoms. Lu(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted LuO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Ru(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form RuO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Lu(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Lu(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Lu(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Lu(1), and one Ru(1) atom. is represented by the CIF card [CIF]
data_Ba2LuMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.936
_cell_length_c   6.439
_cell_angle_alpha   62.550
_cell_angle_beta   63.378
_cell_angle_gamma   60.059
_symmetry_Int_Tables_number   1
_cell_volume   167.629
_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  0.752  0.759  0.731  1.0
  Ba  Ba1  1  0.306  0.305  0.084  1.0
  Lu  Lu2  1  0.966  0.969  0.095  1.0
  Mg  Mg3  1  0.127  0.140  0.594  1.0
  Ru  Ru4  1  0.498  0.498  0.506  1.0
  O  O5  1  0.245  0.756  0.750  1.0
  O  O6  1  0.253  0.731  0.284  1.0
  O  O7  1  0.751  0.244  0.761  1.0
  O  O8  1  0.245  0.249  0.750  1.0
  O  O9  1  0.735  0.247  0.290  1.0
  O  O10  1  0.735  0.728  0.290  1.0
[/CIF]
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The material structure described by Ba2MgLuRuO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2), one O(3), and two equivalent O(1) atoms. Lu(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted LuO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Ru(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form RuO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Lu(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Lu(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Lu(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Lu(1), and one Ru(1) atom. is represented by the CIF card [CIF]
data_Ba2LuMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.936
_cell_length_c   6.439
_cell_angle_alpha   62.550
_cell_angle_beta   63.378
_cell_angle_gamma   60.059
_symmetry_Int_Tables_number   1
_cell_volume   167.629
_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  0.752  0.759  0.731  1.0
  Ba  Ba1  1  0.306  0.305  0.084  1.0
  Lu  Lu2  1  0.966  0.969  0.095  1.0
  Mg  Mg3  1  0.127  0.140  0.594  1.0
  Ru  Ru4  1  0.498  0.498  0.506  1.0
  O  O5  1  0.245  0.756  0.750  1.0
  O  O6  1  0.253  0.731  0.284  1.0
  O  O7  1  0.751  0.244  0.761  1.0
  O  O8  1  0.245  0.249  0.750  1.0
  O  O9  1  0.735  0.247  0.290  1.0
  O  O10  1  0.735  0.728  0.290  1.0
[/CIF]
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