The crystal structure described by Ba2MgYRuO6 is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted YO5 trigonal bipyramids that share corners with five equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-39°. Ru(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with five equivalent Y(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Y(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2YMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.185
_cell_length_b   6.825
_cell_length_c   5.946
_cell_angle_alpha   53.086
_cell_angle_beta   58.661
_cell_angle_gamma   63.053
_symmetry_Int_Tables_number   1
_cell_volume   167.725
_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  0.702  0.815  0.780  1.0
  Ba  Ba1  1  0.314  0.099  0.272  1.0
  Y  Y2  1  0.949  0.113  0.988  1.0
  Mg  Mg3  1  0.077  0.554  0.291  1.0
  Ru  Ru4  1  0.505  0.501  0.489  1.0
  O  O5  1  0.279  0.606  0.835  1.0
  O  O6  1  0.213  0.783  0.264  1.0
  O  O7  1  0.819  0.270  0.628  1.0
  O  O8  1  0.282  0.270  0.628  1.0
  O  O9  1  0.733  0.351  0.184  1.0
  O  O10  1  0.740  0.783  0.264  1.0
[/CIF]
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The crystal structure described by Ba2MgYRuO6 is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted YO5 trigonal bipyramids that share corners with five equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-39°. Ru(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with five equivalent Y(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Y(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2YMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.185
_cell_length_b   6.825
_cell_length_c   5.946
_cell_angle_alpha   53.086
_cell_angle_beta   58.661
_cell_angle_gamma   63.053
_symmetry_Int_Tables_number   1
_cell_volume   167.725
_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  0.702  0.815  0.780  1.0
  Ba  Ba1  1  0.314  0.099  0.272  1.0
  Y  Y2  1  0.949  0.113  0.988  1.0
  Mg  Mg3  1  0.077  0.554  0.291  1.0
  Ru  Ru4  1  0.505  0.501  0.489  1.0
  O  O5  1  0.279  0.606  0.835  1.0
  O  O6  1  0.213  0.783  0.264  1.0
  O  O7  1  0.819  0.270  0.628  1.0
  O  O8  1  0.282  0.270  0.628  1.0
  O  O9  1  0.733  0.351  0.184  1.0
  O  O10  1  0.740  0.783  0.264  1.0
[/CIF]
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