The material structure described by BaLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. Ba(1) 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, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. 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 La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.629
_cell_length_c   13.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   375.171
_cell_formula_units_Z   2
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  0.000  0.000  0.750  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  La  La2  1  0.667  0.333  0.418  1.0
  La  La3  1  0.333  0.667  0.082  1.0
  La  La4  1  0.333  0.667  0.582  1.0
  La  La5  1  0.667  0.333  0.918  1.0
  Mn  Mn6  1  0.333  0.667  0.833  1.0
  Mn  Mn7  1  0.667  0.333  0.167  1.0
  Mn  Mn8  1  0.000  0.000  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Mn  Mn10  1  0.333  0.667  0.333  1.0
  Mn  Mn11  1  0.667  0.333  0.667  1.0
  O  O12  1  0.771  0.112  0.577  1.0
  O  O13  1  0.659  0.888  0.923  1.0
  O  O14  1  0.229  0.341  0.923  1.0
  O  O15  1  0.112  0.771  0.923  1.0
  O  O16  1  0.771  0.659  0.077  1.0
  O  O17  1  0.341  0.112  0.077  1.0
  O  O18  1  0.000  0.521  0.250  1.0
  O  O19  1  0.521  0.000  0.250  1.0
  O  O20  1  0.229  0.888  0.423  1.0
  O  O21  1  0.479  0.479  0.250  1.0
  O  O22  1  0.112  0.341  0.423  1.0
  O  O23  1  0.659  0.771  0.423  1.0
  O  O24  1  0.341  0.229  0.577  1.0
  O  O25  1  0.888  0.659  0.577  1.0
  O  O26  1  0.521  0.521  0.750  1.0
  O  O27  1  0.479  0.000  0.750  1.0
  O  O28  1  0.000  0.479  0.750  1.0
  O  O29  1  0.888  0.229  0.077  1.0
[/CIF]
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The material structure described by BaLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. Ba(1) 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, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. 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 La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.629
_cell_length_c   13.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   375.171
_cell_formula_units_Z   2
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  0.000  0.000  0.750  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  La  La2  1  0.667  0.333  0.418  1.0
  La  La3  1  0.333  0.667  0.082  1.0
  La  La4  1  0.333  0.667  0.582  1.0
  La  La5  1  0.667  0.333  0.918  1.0
  Mn  Mn6  1  0.333  0.667  0.833  1.0
  Mn  Mn7  1  0.667  0.333  0.167  1.0
  Mn  Mn8  1  0.000  0.000  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Mn  Mn10  1  0.333  0.667  0.333  1.0
  Mn  Mn11  1  0.667  0.333  0.667  1.0
  O  O12  1  0.771  0.112  0.577  1.0
  O  O13  1  0.659  0.888  0.923  1.0
  O  O14  1  0.229  0.341  0.923  1.0
  O  O15  1  0.112  0.771  0.923  1.0
  O  O16  1  0.771  0.659  0.077  1.0
  O  O17  1  0.341  0.112  0.077  1.0
  O  O18  1  0.000  0.521  0.250  1.0
  O  O19  1  0.521  0.000  0.250  1.0
  O  O20  1  0.229  0.888  0.423  1.0
  O  O21  1  0.479  0.479  0.250  1.0
  O  O22  1  0.112  0.341  0.423  1.0
  O  O23  1  0.659  0.771  0.423  1.0
  O  O24  1  0.341  0.229  0.577  1.0
  O  O25  1  0.888  0.659  0.577  1.0
  O  O26  1  0.521  0.521  0.750  1.0
  O  O27  1  0.479  0.000  0.750  1.0
  O  O28  1  0.000  0.479  0.750  1.0
  O  O29  1  0.888  0.229  0.077  1.0
[/CIF]
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