The material structure described by Ba3Mn2RuO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(2)O6 octahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Ba site, Ba(2) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, and  a faceface with one Ru(1)O6 octahedra. Ru(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Mn(2), and one Ru(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Mn(1), and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Mn2RuO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.020
_cell_length_b   8.020
_cell_length_c   8.020
_cell_angle_alpha   42.646
_cell_angle_beta   42.646
_cell_angle_gamma   42.646
_symmetry_Int_Tables_number   1
_cell_volume   214.473
_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  0.998  0.998  0.998  1.0
  Ba  Ba1  1  0.217  0.217  0.217  1.0
  Ba  Ba2  1  0.783  0.783  0.783  1.0
  Mn  Mn3  1  0.618  0.618  0.618  1.0
  Mn  Mn4  1  0.501  0.501  0.501  1.0
  Ru  Ru5  1  0.382  0.382  0.382  1.0
  O  O6  1  0.705  0.257  0.705  1.0
  O  O7  1  0.257  0.705  0.705  1.0
  O  O8  1  0.705  0.705  0.257  1.0
  O  O9  1  0.294  0.742  0.294  1.0
  O  O10  1  0.742  0.294  0.294  1.0
  O  O11  1  0.294  0.294  0.742  1.0
  O  O12  1  0.005  0.499  0.499  1.0
  O  O13  1  0.499  0.499  0.005  1.0
  O  O14  1  0.499  0.005  0.499  1.0
[/CIF]
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The material structure described by Ba3Mn2RuO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(2)O6 octahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Ba site, Ba(2) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, and  a faceface with one Ru(1)O6 octahedra. Ru(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form RuO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Mn(2), and one Ru(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Mn(1), and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Mn2RuO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.020
_cell_length_b   8.020
_cell_length_c   8.020
_cell_angle_alpha   42.646
_cell_angle_beta   42.646
_cell_angle_gamma   42.646
_symmetry_Int_Tables_number   1
_cell_volume   214.473
_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  0.998  0.998  0.998  1.0
  Ba  Ba1  1  0.217  0.217  0.217  1.0
  Ba  Ba2  1  0.783  0.783  0.783  1.0
  Mn  Mn3  1  0.618  0.618  0.618  1.0
  Mn  Mn4  1  0.501  0.501  0.501  1.0
  Ru  Ru5  1  0.382  0.382  0.382  1.0
  O  O6  1  0.705  0.257  0.705  1.0
  O  O7  1  0.257  0.705  0.705  1.0
  O  O8  1  0.705  0.705  0.257  1.0
  O  O9  1  0.294  0.742  0.294  1.0
  O  O10  1  0.742  0.294  0.294  1.0
  O  O11  1  0.294  0.294  0.742  1.0
  O  O12  1  0.005  0.499  0.499  1.0
  O  O13  1  0.499  0.499  0.005  1.0
  O  O14  1  0.499  0.005  0.499  1.0
[/CIF]
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