The crystal structure described by Ba3MgTa2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form 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 Mg(1)O6 octahedra, and faces with five equivalent Ta(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form 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 Mg(1)O6 octahedra, and faces with six equivalent Ta(1)O6 octahedra. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ta(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 are 3°. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ta(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 0-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Mg(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3MgTa2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.843
_cell_length_b   5.843
_cell_length_c   7.179
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   212.280
_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  0.664  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.667  0.333  0.336  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Ta  Ta4  1  0.333  0.667  0.177  1.0
  Ta  Ta5  1  0.667  0.333  0.823  1.0
  O  O6  1  0.828  0.172  0.675  1.0
  O  O7  1  0.828  0.656  0.675  1.0
  O  O8  1  0.344  0.172  0.675  1.0
  O  O9  1  0.656  0.828  0.325  1.0
  O  O10  1  0.172  0.344  0.325  1.0
  O  O11  1  0.172  0.828  0.325  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ba3MgTa2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form 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 Mg(1)O6 octahedra, and faces with five equivalent Ta(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form 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 Mg(1)O6 octahedra, and faces with six equivalent Ta(1)O6 octahedra. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ta(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 are 3°. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ta(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 0-3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Mg(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3MgTa2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.843
_cell_length_b   5.843
_cell_length_c   7.179
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   212.280
_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  0.664  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.667  0.333  0.336  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Ta  Ta4  1  0.333  0.667  0.177  1.0
  Ta  Ta5  1  0.667  0.333  0.823  1.0
  O  O6  1  0.828  0.172  0.675  1.0
  O  O7  1  0.828  0.656  0.675  1.0
  O  O8  1  0.344  0.172  0.675  1.0
  O  O9  1  0.656  0.828  0.325  1.0
  O  O10  1  0.172  0.344  0.325  1.0
  O  O11  1  0.172  0.828  0.325  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
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