The material described by Ba2LaMn2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Ba(1) and one Mn(1) atom to form distorted OBa5Mn octahedra that share corners with four equivalent O(1)Ba5Mn octahedra, corners with twelve equivalent O(2)Ba2La2Mn2 octahedra, edges with eight equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-58°. 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 distorted OBa2La2Mn2 octahedra that share corners with six equivalent O(1)Ba5Mn octahedra, corners with eight equivalent O(2)Ba2La2Mn2 octahedra, edges with three equivalent O(2)Ba2La2Mn2 octahedra, faces with two equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LaMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.868
_cell_length_b   10.868
_cell_length_c   10.868
_cell_angle_alpha   158.750
_cell_angle_beta   158.750
_cell_angle_gamma   30.230
_symmetry_Int_Tables_number   1
_cell_volume   168.527
_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  0.681  0.681  0.000  1.0
  Ba  Ba1  1  0.319  0.319  0.000  1.0
  La  La2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.907  0.907  0.000  1.0
  Mn  Mn4  1  0.093  0.093  0.000  1.0
  O  O5  1  0.814  0.814  0.000  1.0
  O  O6  1  0.186  0.186  0.000  1.0
  O  O7  1  0.914  0.414  0.500  1.0
  O  O8  1  0.414  0.914  0.500  1.0
  O  O9  1  0.086  0.586  0.500  1.0
  O  O10  1  0.586  0.086  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ba2LaMn2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Ba(1) and one Mn(1) atom to form distorted OBa5Mn octahedra that share corners with four equivalent O(1)Ba5Mn octahedra, corners with twelve equivalent O(2)Ba2La2Mn2 octahedra, edges with eight equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-58°. 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 distorted OBa2La2Mn2 octahedra that share corners with six equivalent O(1)Ba5Mn octahedra, corners with eight equivalent O(2)Ba2La2Mn2 octahedra, edges with three equivalent O(2)Ba2La2Mn2 octahedra, faces with two equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LaMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.868
_cell_length_b   10.868
_cell_length_c   10.868
_cell_angle_alpha   158.750
_cell_angle_beta   158.750
_cell_angle_gamma   30.230
_symmetry_Int_Tables_number   1
_cell_volume   168.527
_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  0.681  0.681  0.000  1.0
  Ba  Ba1  1  0.319  0.319  0.000  1.0
  La  La2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.907  0.907  0.000  1.0
  Mn  Mn4  1  0.093  0.093  0.000  1.0
  O  O5  1  0.814  0.814  0.000  1.0
  O  O6  1  0.186  0.186  0.000  1.0
  O  O7  1  0.914  0.414  0.500  1.0
  O  O8  1  0.414  0.914  0.500  1.0
  O  O9  1  0.086  0.586  0.500  1.0
  O  O10  1  0.586  0.086  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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