The crystal structure described by BaLa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. In the second La site, La(2) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the third Mn site, Mn(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one La(2), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one La(2), two equivalent La(1), one Mn(1), and one Mn(3) atom. In the third O site, O(3) is bonded to one Ba(1), one La(2), two equivalent La(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OBaLa3Mn2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Ba(1), one La(2), two equivalent La(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OBaLa3Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.857
_cell_length_b   6.856
_cell_length_c   6.830
_cell_angle_alpha   69.944
_cell_angle_beta   110.051
_cell_angle_gamma   71.511
_symmetry_Int_Tables_number   1
_cell_volume   246.530
_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  0.000  1.000  0.000  1.0
  La  La1  1  0.500  1.000  0.500  1.0
  La  La2  1  0.500  0.500  0.000  1.0
  La  La3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  1.000  0.500  1.000  1.0
  Mn  Mn5  1  0.500  1.000  1.000  1.0
  Mn  Mn6  1  1.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.997  0.256  0.257  1.0
  O  O9  1  0.515  0.753  0.248  1.0
  O  O10  1  0.003  0.744  0.743  1.0
  O  O11  1  0.485  0.247  0.752  1.0
  O  O12  1  0.744  0.003  0.257  1.0
  O  O13  1  0.246  0.485  0.248  1.0
  O  O14  1  0.754  0.515  0.752  1.0
  O  O15  1  0.256  0.997  0.743  1.0
  O  O16  1  0.732  0.268  0.484  1.0
  O  O17  1  0.268  0.732  0.516  1.0
  O  O18  1  0.744  0.744  0.000  1.0
  O  O19  1  0.256  0.256  1.000  1.0
[/CIF]
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The crystal structure described by BaLa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. In the second La site, La(2) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the third Mn site, Mn(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one La(2), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one La(2), two equivalent La(1), one Mn(1), and one Mn(3) atom. In the third O site, O(3) is bonded to one Ba(1), one La(2), two equivalent La(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OBaLa3Mn2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Ba(1), one La(2), two equivalent La(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OBaLa3Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.857
_cell_length_b   6.856
_cell_length_c   6.830
_cell_angle_alpha   69.944
_cell_angle_beta   110.051
_cell_angle_gamma   71.511
_symmetry_Int_Tables_number   1
_cell_volume   246.530
_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  0.000  1.000  0.000  1.0
  La  La1  1  0.500  1.000  0.500  1.0
  La  La2  1  0.500  0.500  0.000  1.0
  La  La3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  1.000  0.500  1.000  1.0
  Mn  Mn5  1  0.500  1.000  1.000  1.0
  Mn  Mn6  1  1.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.997  0.256  0.257  1.0
  O  O9  1  0.515  0.753  0.248  1.0
  O  O10  1  0.003  0.744  0.743  1.0
  O  O11  1  0.485  0.247  0.752  1.0
  O  O12  1  0.744  0.003  0.257  1.0
  O  O13  1  0.246  0.485  0.248  1.0
  O  O14  1  0.754  0.515  0.752  1.0
  O  O15  1  0.256  0.997  0.743  1.0
  O  O16  1  0.732  0.268  0.484  1.0
  O  O17  1  0.268  0.732  0.516  1.0
  O  O18  1  0.744  0.744  0.000  1.0
  O  O19  1  0.256  0.256  1.000  1.0
[/CIF]
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