The crystal structure described by BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. La(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.670
_cell_length_b   5.567
_cell_length_c   5.560
_cell_angle_alpha   118.698
_cell_angle_beta   120.577
_cell_angle_gamma   59.305
_symmetry_Int_Tables_number   1
_cell_volume   124.042
_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  0.750  0.750  0.250  1.0
  La  La1  1  0.250  0.250  0.750  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  0.000  1.000  1.0
  O  O4  1  0.740  0.740  0.740  1.0
  O  O5  1  0.260  0.260  0.260  1.0
  O  O6  1  0.740  0.260  0.260  1.0
  O  O7  1  0.260  0.740  0.740  1.0
  O  O8  1  0.752  0.248  0.752  1.0
  O  O9  1  0.248  0.752  0.248  1.0
[/CIF]
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The crystal structure described by BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. La(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.670
_cell_length_b   5.567
_cell_length_c   5.560
_cell_angle_alpha   118.698
_cell_angle_beta   120.577
_cell_angle_gamma   59.305
_symmetry_Int_Tables_number   1
_cell_volume   124.042
_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  0.750  0.750  0.250  1.0
  La  La1  1  0.250  0.250  0.750  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  0.000  1.000  1.0
  O  O4  1  0.740  0.740  0.740  1.0
  O  O5  1  0.260  0.260  0.260  1.0
  O  O6  1  0.740  0.260  0.260  1.0
  O  O7  1  0.260  0.740  0.740  1.0
  O  O8  1  0.752  0.248  0.752  1.0
  O  O9  1  0.248  0.752  0.248  1.0
[/CIF]
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