The compound described by Ba2MgYNbO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2) and three equivalent O(2) atoms. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Y(1), and one Nb(1) atom. In the second O site, O(2) is bonded to one Ba(2), two equivalent Ba(1), one Mg(1), one Y(1), and one Nb(1) atom to form a mixture of distorted face and corner-sharing OBa3YMgNb octahedra. The corner-sharing octahedral tilt angles range from 9-60°. is represented by the CIF card [CIF]
data_Ba2YMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.857
_cell_length_b   6.858
_cell_length_c   6.857
_cell_angle_alpha   51.523
_cell_angle_beta   51.521
_cell_angle_gamma   51.523
_symmetry_Int_Tables_number   1
_cell_volume   182.512
_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  0.775  0.774  0.775  1.0
  Ba  Ba1  1  0.198  0.197  0.198  1.0
  Y  Y2  1  0.994  0.993  0.994  1.0
  Mg  Mg3  1  0.368  0.367  0.368  1.0
  Nb  Nb4  1  0.520  0.518  0.520  1.0
  O  O5  1  0.248  0.739  0.740  1.0
  O  O6  1  0.272  0.746  0.272  1.0
  O  O7  1  0.740  0.248  0.740  1.0
  O  O8  1  0.272  0.272  0.747  1.0
  O  O9  1  0.747  0.272  0.272  1.0
  O  O10  1  0.740  0.739  0.248  1.0
[/CIF]
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The compound described by Ba2MgYNbO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2) and three equivalent O(2) atoms. Y(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted YO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Y(1), and one Nb(1) atom. In the second O site, O(2) is bonded to one Ba(2), two equivalent Ba(1), one Mg(1), one Y(1), and one Nb(1) atom to form a mixture of distorted face and corner-sharing OBa3YMgNb octahedra. The corner-sharing octahedral tilt angles range from 9-60°. is represented by the CIF card [CIF]
data_Ba2YMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.857
_cell_length_b   6.858
_cell_length_c   6.857
_cell_angle_alpha   51.523
_cell_angle_beta   51.521
_cell_angle_gamma   51.523
_symmetry_Int_Tables_number   1
_cell_volume   182.512
_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  0.775  0.774  0.775  1.0
  Ba  Ba1  1  0.198  0.197  0.198  1.0
  Y  Y2  1  0.994  0.993  0.994  1.0
  Mg  Mg3  1  0.368  0.367  0.368  1.0
  Nb  Nb4  1  0.520  0.518  0.520  1.0
  O  O5  1  0.248  0.739  0.740  1.0
  O  O6  1  0.272  0.746  0.272  1.0
  O  O7  1  0.740  0.248  0.740  1.0
  O  O8  1  0.272  0.272  0.747  1.0
  O  O9  1  0.747  0.272  0.272  1.0
  O  O10  1  0.740  0.739  0.248  1.0
[/CIF]
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