The material described by Ba2MgTmRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Tm(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TmO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with six equivalent Tm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Tm(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Tm(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2TmMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.240
_cell_length_b   6.240
_cell_length_c   6.061
_cell_angle_alpha   60.941
_cell_angle_beta   60.941
_cell_angle_gamma   56.069
_symmetry_Int_Tables_number   1
_cell_volume   163.481
_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  0.691  0.691  0.809  1.0
  Ba  Ba1  1  0.309  0.309  0.191  1.0
  Tm  Tm2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Ru  Ru4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.232  0.768  0.742  1.0
  O  O6  1  0.232  0.768  0.258  1.0
  O  O7  1  0.768  0.232  0.742  1.0
  O  O8  1  0.238  0.238  0.762  1.0
  O  O9  1  0.768  0.232  0.258  1.0
  O  O10  1  0.762  0.762  0.238  1.0
[/CIF]
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The material described by Ba2MgTmRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Tm(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TmO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with six equivalent Tm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Tm(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Tm(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2TmMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.240
_cell_length_b   6.240
_cell_length_c   6.061
_cell_angle_alpha   60.941
_cell_angle_beta   60.941
_cell_angle_gamma   56.069
_symmetry_Int_Tables_number   1
_cell_volume   163.481
_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  0.691  0.691  0.809  1.0
  Ba  Ba1  1  0.309  0.309  0.191  1.0
  Tm  Tm2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Ru  Ru4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.232  0.768  0.742  1.0
  O  O6  1  0.232  0.768  0.258  1.0
  O  O7  1  0.768  0.232  0.742  1.0
  O  O8  1  0.238  0.238  0.762  1.0
  O  O9  1  0.768  0.232  0.258  1.0
  O  O10  1  0.762  0.762  0.238  1.0
[/CIF]
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