The material described by Ba3MgTaNbO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Mg(1)O6 octahedra, faces with three equivalent Ta(1)O6 octahedra, and faces with three equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ta(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with three equivalent Nb(1)O6 octahedra. 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 three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nb(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with three equivalent Ta(1)O6 octahedra. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with three equivalent Ta(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. Ta(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Nb(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NbO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ta(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Mg(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mg(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ta(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba3MgTaNbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.852
_cell_length_b   5.852
_cell_length_c   7.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   213.252
_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  0.333  0.667  0.000  1.0
  Ba  Ba1  1  0.667  0.333  0.665  1.0
  Ba  Ba2  1  0.000  0.000  0.335  1.0
  Mg  Mg3  1  0.333  0.667  0.499  1.0
  Ta  Ta4  1  0.667  0.333  0.177  1.0
  Nb  Nb5  1  0.000  0.000  0.822  1.0
  O  O6  1  0.990  0.495  0.324  1.0
  O  O7  1  0.505  0.495  0.324  1.0
  O  O8  1  0.505  0.010  0.324  1.0
  O  O9  1  0.675  0.838  0.675  1.0
  O  O10  1  0.162  0.838  0.675  1.0
  O  O11  1  0.162  0.325  0.675  1.0
  O  O12  1  0.832  0.168  0.001  1.0
  O  O13  1  0.832  0.664  0.001  1.0
  O  O14  1  0.336  0.168  0.001  1.0
[/CIF]
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The material described by Ba3MgTaNbO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Mg(1)O6 octahedra, faces with three equivalent Ta(1)O6 octahedra, and faces with three equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ta(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with three equivalent Nb(1)O6 octahedra. 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 three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nb(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with three equivalent Ta(1)O6 octahedra. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with three equivalent Ta(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. Ta(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Nb(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NbO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ta(1)O6 octahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Mg(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mg(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ta(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba3MgTaNbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.852
_cell_length_b   5.852
_cell_length_c   7.191
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   213.252
_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  0.333  0.667  0.000  1.0
  Ba  Ba1  1  0.667  0.333  0.665  1.0
  Ba  Ba2  1  0.000  0.000  0.335  1.0
  Mg  Mg3  1  0.333  0.667  0.499  1.0
  Ta  Ta4  1  0.667  0.333  0.177  1.0
  Nb  Nb5  1  0.000  0.000  0.822  1.0
  O  O6  1  0.990  0.495  0.324  1.0
  O  O7  1  0.505  0.495  0.324  1.0
  O  O8  1  0.505  0.010  0.324  1.0
  O  O9  1  0.675  0.838  0.675  1.0
  O  O10  1  0.162  0.838  0.675  1.0
  O  O11  1  0.162  0.325  0.675  1.0
  O  O12  1  0.832  0.168  0.001  1.0
  O  O13  1  0.832  0.664  0.001  1.0
  O  O14  1  0.336  0.168  0.001  1.0
[/CIF]
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