The material structure described by Ba2MgYbNbO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. Mg(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Yb(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Yb(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2YbMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.007
_cell_length_c   6.687
_cell_angle_alpha   63.308
_cell_angle_beta   63.309
_cell_angle_gamma   59.994
_symmetry_Int_Tables_number   1
_cell_volume   178.647
_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  0.805  0.806  0.583  1.0
  Ba  Ba1  1  0.268  0.269  0.195  1.0
  Yb  Yb2  1  0.472  0.473  0.582  1.0
  Mg  Mg3  1  0.629  0.630  0.111  1.0
  Nb  Nb4  1  0.003  0.004  0.989  1.0
  O  O5  1  0.225  0.741  0.810  1.0
  O  O6  1  0.244  0.754  0.249  1.0
  O  O7  1  0.741  0.225  0.809  1.0
  O  O8  1  0.225  0.225  0.810  1.0
  O  O9  1  0.752  0.245  0.248  1.0
  O  O10  1  0.752  0.754  0.248  1.0
[/CIF]
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The material structure described by Ba2MgYbNbO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. Mg(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. Yb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Yb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Yb(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Yb(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2YbMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.007
_cell_length_c   6.687
_cell_angle_alpha   63.308
_cell_angle_beta   63.309
_cell_angle_gamma   59.994
_symmetry_Int_Tables_number   1
_cell_volume   178.647
_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  0.805  0.806  0.583  1.0
  Ba  Ba1  1  0.268  0.269  0.195  1.0
  Yb  Yb2  1  0.472  0.473  0.582  1.0
  Mg  Mg3  1  0.629  0.630  0.111  1.0
  Nb  Nb4  1  0.003  0.004  0.989  1.0
  O  O5  1  0.225  0.741  0.810  1.0
  O  O6  1  0.244  0.754  0.249  1.0
  O  O7  1  0.741  0.225  0.809  1.0
  O  O8  1  0.225  0.225  0.810  1.0
  O  O9  1  0.752  0.245  0.248  1.0
  O  O10  1  0.752  0.754  0.248  1.0
[/CIF]
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