The crystal structure described by BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm 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, and faces with eight equivalent Mn(1)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, and faces with eight equivalent Mn(1)O6 octahedra. 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(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 in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OBa2La2Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.498
_cell_length_b   5.498
_cell_length_c   5.636
_cell_angle_alpha   60.812
_cell_angle_beta   60.827
_cell_angle_gamma   90.025
_symmetry_Int_Tables_number   1
_cell_volume   123.360
_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  0.250  0.750  0.500  1.0
  La  La1  1  0.750  0.250  0.500  1.0
  Mn  Mn2  1  1.000  1.000  1.000  1.0
  Mn  Mn3  1  0.500  0.500  1.000  1.0
  O  O4  1  0.750  0.250  1.000  1.0
  O  O5  1  0.250  0.750  0.000  1.0
  O  O6  1  0.750  0.750  0.500  1.0
  O  O7  1  0.250  0.250  0.500  1.0
  O  O8  1  0.250  0.250  0.000  1.0
  O  O9  1  0.750  0.750  0.000  1.0
[/CIF]
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The crystal structure described by BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm 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, and faces with eight equivalent Mn(1)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, and faces with eight equivalent Mn(1)O6 octahedra. 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(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 in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OBa2La2Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.498
_cell_length_b   5.498
_cell_length_c   5.636
_cell_angle_alpha   60.812
_cell_angle_beta   60.827
_cell_angle_gamma   90.025
_symmetry_Int_Tables_number   1
_cell_volume   123.360
_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  0.250  0.750  0.500  1.0
  La  La1  1  0.750  0.250  0.500  1.0
  Mn  Mn2  1  1.000  1.000  1.000  1.0
  Mn  Mn3  1  0.500  0.500  1.000  1.0
  O  O4  1  0.750  0.250  1.000  1.0
  O  O5  1  0.250  0.750  0.000  1.0
  O  O6  1  0.750  0.750  0.500  1.0
  O  O7  1  0.250  0.250  0.500  1.0
  O  O8  1  0.250  0.250  0.000  1.0
  O  O9  1  0.750  0.750  0.000  1.0
[/CIF]
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