The structure described by BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(3), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one La(1), one La(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(3), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   7.913
_cell_length_c   5.641
_cell_angle_alpha   89.992
_cell_angle_beta   90.157
_cell_angle_gamma   90.671
_symmetry_Int_Tables_number   1
_cell_volume   249.421
_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  0.500  0.250  0.003  1.0
  La  La1  1  1.000  0.750  0.494  1.0
  La  La2  1  0.500  0.750  1.000  1.0
  La  La3  1  1.000  0.250  0.500  1.0
  Mn  Mn4  1  0.000  0.502  1.000  1.0
  Mn  Mn5  1  0.500  0.998  0.500  1.0
  Mn  Mn6  1  1.000  0.998  0.000  1.0
  Mn  Mn7  1  0.500  0.502  0.500  1.0
  O  O8  1  0.226  0.533  0.725  1.0
  O  O9  1  0.736  0.011  0.237  1.0
  O  O10  1  0.264  0.489  0.236  1.0
  O  O11  1  0.775  0.967  0.725  1.0
  O  O12  1  1.000  0.750  0.056  1.0
  O  O13  1  0.500  0.250  0.531  1.0
  O  O14  1  0.728  0.541  0.773  1.0
  O  O15  1  0.213  0.021  0.287  1.0
  O  O16  1  1.000  0.250  0.934  1.0
  O  O17  1  0.500  0.750  0.438  1.0
  O  O18  1  0.786  0.479  0.288  1.0
  O  O19  1  0.273  0.959  0.772  1.0
[/CIF]
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The structure described by BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(3), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one La(1), one La(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(3), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   7.913
_cell_length_c   5.641
_cell_angle_alpha   89.992
_cell_angle_beta   90.157
_cell_angle_gamma   90.671
_symmetry_Int_Tables_number   1
_cell_volume   249.421
_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  0.500  0.250  0.003  1.0
  La  La1  1  1.000  0.750  0.494  1.0
  La  La2  1  0.500  0.750  1.000  1.0
  La  La3  1  1.000  0.250  0.500  1.0
  Mn  Mn4  1  0.000  0.502  1.000  1.0
  Mn  Mn5  1  0.500  0.998  0.500  1.0
  Mn  Mn6  1  1.000  0.998  0.000  1.0
  Mn  Mn7  1  0.500  0.502  0.500  1.0
  O  O8  1  0.226  0.533  0.725  1.0
  O  O9  1  0.736  0.011  0.237  1.0
  O  O10  1  0.264  0.489  0.236  1.0
  O  O11  1  0.775  0.967  0.725  1.0
  O  O12  1  1.000  0.750  0.056  1.0
  O  O13  1  0.500  0.250  0.531  1.0
  O  O14  1  0.728  0.541  0.773  1.0
  O  O15  1  0.213  0.021  0.287  1.0
  O  O16  1  1.000  0.250  0.934  1.0
  O  O17  1  0.500  0.750  0.438  1.0
  O  O18  1  0.786  0.479  0.288  1.0
  O  O19  1  0.273  0.959  0.772  1.0
[/CIF]
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