The material structure described by Ba3RuF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(3) and four equivalent F(1,2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent F(3) and four equivalent F(1,2) atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the third Ba site, Ba(3) is bonded to two equivalent F(3) and four equivalent F(1,2) atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. Ru(1) is bonded in a 6-coordinate geometry to two equivalent F(3) and four equivalent F(1,2) atoms. There are two inequivalent F sites. In the first F site, F(1,2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ru(1) atom. In the second F site, F(3) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Ru(1) atom to form corner-sharing FBa3Ru trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3RuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.527
_cell_length_b   8.399
_cell_length_c   6.550
_cell_angle_alpha   129.876
_cell_angle_beta   83.267
_cell_angle_gamma   100.641
_symmetry_Int_Tables_number   1
_cell_volume   270.824
_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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ru  Ru3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.750  0.176  0.423  1.0
  F  F5  1  0.250  0.824  0.577  1.0
  F  F6  1  0.748  0.753  0.577  1.0
  F  F7  1  0.252  0.247  0.423  1.0
  F  F8  1  0.154  0.771  0.001  1.0
  F  F9  1  0.846  0.229  0.999  1.0
[/CIF]
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The material structure described by Ba3RuF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(3) and four equivalent F(1,2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent F(3) and four equivalent F(1,2) atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the third Ba site, Ba(3) is bonded to two equivalent F(3) and four equivalent F(1,2) atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. Ru(1) is bonded in a 6-coordinate geometry to two equivalent F(3) and four equivalent F(1,2) atoms. There are two inequivalent F sites. In the first F site, F(1,2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ru(1) atom. In the second F site, F(3) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Ru(1) atom to form corner-sharing FBa3Ru trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3RuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.527
_cell_length_b   8.399
_cell_length_c   6.550
_cell_angle_alpha   129.876
_cell_angle_beta   83.267
_cell_angle_gamma   100.641
_symmetry_Int_Tables_number   1
_cell_volume   270.824
_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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ru  Ru3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.750  0.176  0.423  1.0
  F  F5  1  0.250  0.824  0.577  1.0
  F  F6  1  0.748  0.753  0.577  1.0
  F  F7  1  0.252  0.247  0.423  1.0
  F  F8  1  0.154  0.771  0.001  1.0
  F  F9  1  0.846  0.229  0.999  1.0
[/CIF]
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