The compound described by Ba3Lu4O9 crystallizes in the trigonal R3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the third Ba site, Ba(3) 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 six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Lu(2)O6 octahedra, and faces with three equivalent Lu(4)O6 octahedra. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the second Lu site, Lu(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LuO6 octahedra that share corners with three equivalent Lu(4)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. In the third Lu site, Lu(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the fourth Lu site, Lu(4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LuO6 octahedra that share corners with three equivalent Lu(2)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Lu(2), and one Lu(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Lu(1), one Lu(2), and one Lu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Lu(1), one Lu(3), and one Lu(4) atom. is represented by the CIF card [CIF]
data_Ba3Lu4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.933
_cell_length_b   8.933
_cell_length_c   8.933
_cell_angle_alpha   39.093
_cell_angle_beta   39.093
_cell_angle_gamma   39.093
_symmetry_Int_Tables_number   1
_cell_volume   254.940
_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  0.999  0.999  0.999  1.0
  Ba  Ba1  1  0.160  0.160  0.160  1.0
  Ba  Ba2  1  0.579  0.579  0.579  1.0
  Lu  Lu3  1  0.422  0.422  0.422  1.0
  Lu  Lu4  1  0.861  0.861  0.861  1.0
  Lu  Lu5  1  0.736  0.736  0.736  1.0
  Lu  Lu6  1  0.298  0.298  0.298  1.0
  O  O7  1  0.103  0.055  0.579  1.0
  O  O8  1  0.579  0.103  0.055  1.0
  O  O9  1  0.055  0.579  0.103  1.0
  O  O10  1  0.121  0.691  0.592  1.0
  O  O11  1  0.592  0.121  0.691  1.0
  O  O12  1  0.691  0.592  0.121  1.0
  O  O13  1  0.038  0.462  0.572  1.0
  O  O14  1  0.572  0.038  0.462  1.0
  O  O15  1  0.462  0.572  0.038  1.0
[/CIF]
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The compound described by Ba3Lu4O9 crystallizes in the trigonal R3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the third Ba site, Ba(3) 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 six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Lu(2)O6 octahedra, and faces with three equivalent Lu(4)O6 octahedra. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the second Lu site, Lu(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LuO6 octahedra that share corners with three equivalent Lu(4)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. In the third Lu site, Lu(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the fourth Lu site, Lu(4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LuO6 octahedra that share corners with three equivalent Lu(2)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Lu(2), and one Lu(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Lu(1), one Lu(2), and one Lu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Lu(1), one Lu(3), and one Lu(4) atom. is represented by the CIF card [CIF]
data_Ba3Lu4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.933
_cell_length_b   8.933
_cell_length_c   8.933
_cell_angle_alpha   39.093
_cell_angle_beta   39.093
_cell_angle_gamma   39.093
_symmetry_Int_Tables_number   1
_cell_volume   254.940
_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  0.999  0.999  0.999  1.0
  Ba  Ba1  1  0.160  0.160  0.160  1.0
  Ba  Ba2  1  0.579  0.579  0.579  1.0
  Lu  Lu3  1  0.422  0.422  0.422  1.0
  Lu  Lu4  1  0.861  0.861  0.861  1.0
  Lu  Lu5  1  0.736  0.736  0.736  1.0
  Lu  Lu6  1  0.298  0.298  0.298  1.0
  O  O7  1  0.103  0.055  0.579  1.0
  O  O8  1  0.579  0.103  0.055  1.0
  O  O9  1  0.055  0.579  0.103  1.0
  O  O10  1  0.121  0.691  0.592  1.0
  O  O11  1  0.592  0.121  0.691  1.0
  O  O12  1  0.691  0.592  0.121  1.0
  O  O13  1  0.038  0.462  0.572  1.0
  O  O14  1  0.572  0.038  0.462  1.0
  O  O15  1  0.462  0.572  0.038  1.0
[/CIF]
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