The material described by Ba3Ho2MoO9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(5), two equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with five equivalent Ho(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent Ho(1)O6 octahedra. Ho(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form HoO6 octahedra that share corners with three equivalent Ho(1)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. Mo(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with six equivalent Ho(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-14°. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ho(1), and one Mo(1) atom. In the second O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ho(1) atoms. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ho(1) atoms. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ho(1), and one Mo(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ho(1), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ho2MoO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.086
_cell_length_b   6.086
_cell_length_c   14.890
_cell_angle_alpha   89.683
_cell_angle_beta   89.683
_cell_angle_gamma   59.791
_symmetry_Int_Tables_number   1
_cell_volume   476.628
_cell_formula_units_Z   2
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  0.668  0.666  0.086  1.0
  Ba  Ba1  1  0.998  0.002  0.750  1.0
  Ba  Ba2  1  0.334  0.332  0.414  1.0
  Ba  Ba3  1  0.332  0.334  0.914  1.0
  Ba  Ba4  1  0.666  0.668  0.586  1.0
  Ba  Ba5  1  0.002  0.998  0.250  1.0
  Ho  Ho6  1  0.333  0.334  0.168  1.0
  Ho  Ho7  1  0.667  0.666  0.832  1.0
  Ho  Ho8  1  0.334  0.333  0.668  1.0
  Ho  Ho9  1  0.666  0.667  0.332  1.0
  Mo  Mo10  1  0.000  0.000  0.500  1.0
  Mo  Mo11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.978  0.544  0.239  1.0
  O  O13  1  0.286  0.885  0.916  1.0
  O  O14  1  0.677  0.190  0.565  1.0
  O  O15  1  0.022  0.456  0.761  1.0
  O  O16  1  0.323  0.810  0.435  1.0
  O  O17  1  0.714  0.115  0.084  1.0
  O  O18  1  0.544  0.978  0.739  1.0
  O  O19  1  0.885  0.286  0.416  1.0
  O  O20  1  0.190  0.677  0.065  1.0
  O  O21  1  0.810  0.323  0.935  1.0
  O  O22  1  0.115  0.714  0.584  1.0
  O  O23  1  0.456  0.022  0.261  1.0
  O  O24  1  0.153  0.152  0.075  1.0
  O  O25  1  0.499  0.501  0.750  1.0
  O  O26  1  0.848  0.847  0.425  1.0
  O  O27  1  0.847  0.848  0.925  1.0
  O  O28  1  0.152  0.153  0.575  1.0
  O  O29  1  0.501  0.499  0.250  1.0
[/CIF]
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The material described by Ba3Ho2MoO9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(5), two equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with five equivalent Ho(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent Ho(1)O6 octahedra. Ho(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form HoO6 octahedra that share corners with three equivalent Ho(1)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. Mo(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with six equivalent Ho(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-14°. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ho(1), and one Mo(1) atom. In the second O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ho(1) atoms. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ho(1) atoms. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ho(1), and one Mo(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ho(1), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ho2MoO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.086
_cell_length_b   6.086
_cell_length_c   14.890
_cell_angle_alpha   89.683
_cell_angle_beta   89.683
_cell_angle_gamma   59.791
_symmetry_Int_Tables_number   1
_cell_volume   476.628
_cell_formula_units_Z   2
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  0.668  0.666  0.086  1.0
  Ba  Ba1  1  0.998  0.002  0.750  1.0
  Ba  Ba2  1  0.334  0.332  0.414  1.0
  Ba  Ba3  1  0.332  0.334  0.914  1.0
  Ba  Ba4  1  0.666  0.668  0.586  1.0
  Ba  Ba5  1  0.002  0.998  0.250  1.0
  Ho  Ho6  1  0.333  0.334  0.168  1.0
  Ho  Ho7  1  0.667  0.666  0.832  1.0
  Ho  Ho8  1  0.334  0.333  0.668  1.0
  Ho  Ho9  1  0.666  0.667  0.332  1.0
  Mo  Mo10  1  0.000  0.000  0.500  1.0
  Mo  Mo11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.978  0.544  0.239  1.0
  O  O13  1  0.286  0.885  0.916  1.0
  O  O14  1  0.677  0.190  0.565  1.0
  O  O15  1  0.022  0.456  0.761  1.0
  O  O16  1  0.323  0.810  0.435  1.0
  O  O17  1  0.714  0.115  0.084  1.0
  O  O18  1  0.544  0.978  0.739  1.0
  O  O19  1  0.885  0.286  0.416  1.0
  O  O20  1  0.190  0.677  0.065  1.0
  O  O21  1  0.810  0.323  0.935  1.0
  O  O22  1  0.115  0.714  0.584  1.0
  O  O23  1  0.456  0.022  0.261  1.0
  O  O24  1  0.153  0.152  0.075  1.0
  O  O25  1  0.499  0.501  0.750  1.0
  O  O26  1  0.848  0.847  0.425  1.0
  O  O27  1  0.847  0.848  0.925  1.0
  O  O28  1  0.152  0.153  0.575  1.0
  O  O29  1  0.501  0.499  0.250  1.0
[/CIF]
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