The material described by LiBa2HoRuO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal non-coplanar geometry to one Ba(2), one O(3), and two equivalent O(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ho(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Ho(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted HoO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-6°. 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 Ho(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Ho(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 Ho(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Ho(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Ho(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2LiHoRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.317
_cell_length_b   5.875
_cell_length_c   5.878
_cell_angle_alpha   60.019
_cell_angle_beta   62.346
_cell_angle_gamma   62.292
_symmetry_Int_Tables_number   1
_cell_volume   159.472
_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  0.777  0.740  0.742  1.0
  Ba  Ba1  1  0.370  0.210  0.209  1.0
  Li  Li2  1  0.893  0.368  0.371  1.0
  Ho  Ho3  1  0.439  0.520  0.521  1.0
  Ru  Ru4  1  0.992  0.002  0.003  1.0
  O  O5  1  0.213  0.770  0.770  1.0
  O  O6  1  0.215  0.770  0.245  1.0
  O  O7  1  0.749  0.247  0.757  1.0
  O  O8  1  0.213  0.247  0.770  1.0
  O  O9  1  0.751  0.247  0.248  1.0
  O  O10  1  0.751  0.754  0.248  1.0
[/CIF]
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The material described by LiBa2HoRuO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal non-coplanar geometry to one Ba(2), one O(3), and two equivalent O(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ho(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Ho(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted HoO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-6°. 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 Ho(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Ho(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 Ho(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Ho(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Ho(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2LiHoRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.317
_cell_length_b   5.875
_cell_length_c   5.878
_cell_angle_alpha   60.019
_cell_angle_beta   62.346
_cell_angle_gamma   62.292
_symmetry_Int_Tables_number   1
_cell_volume   159.472
_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  0.777  0.740  0.742  1.0
  Ba  Ba1  1  0.370  0.210  0.209  1.0
  Li  Li2  1  0.893  0.368  0.371  1.0
  Ho  Ho3  1  0.439  0.520  0.521  1.0
  Ru  Ru4  1  0.992  0.002  0.003  1.0
  O  O5  1  0.213  0.770  0.770  1.0
  O  O6  1  0.215  0.770  0.245  1.0
  O  O7  1  0.749  0.247  0.757  1.0
  O  O8  1  0.213  0.247  0.770  1.0
  O  O9  1  0.751  0.247  0.248  1.0
  O  O10  1  0.751  0.754  0.248  1.0
[/CIF]
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