The material described by BaLaMn2O6 crystallizes in the monoclinic Cc space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. 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(4), two equivalent O(5), 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(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-21°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate 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   5.610
_cell_length_b   5.606
_cell_length_c   9.645
_cell_angle_alpha   105.555
_cell_angle_beta   74.510
_cell_angle_gamma   118.803
_symmetry_Int_Tables_number   1
_cell_volume   252.625
_cell_formula_units_Z   2
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  0.865  0.114  0.376  1.0
  Ba  Ba1  1  0.386  0.635  0.876  1.0
  La  La2  1  0.599  0.347  0.129  1.0
  La  La3  1  0.153  0.901  0.629  1.0
  Mn  Mn4  1  0.007  0.009  0.000  1.0
  Mn  Mn5  1  0.242  0.742  0.252  1.0
  Mn  Mn6  1  0.491  0.493  0.500  1.0
  Mn  Mn7  1  0.758  0.258  0.752  1.0
  O  O8  1  0.123  0.332  0.632  1.0
  O  O9  1  0.659  0.873  0.122  1.0
  O  O10  1  0.389  0.149  0.867  1.0
  O  O11  1  0.805  0.584  0.353  1.0
  O  O12  1  0.627  0.841  0.622  1.0
  O  O13  1  0.168  0.377  0.132  1.0
  O  O14  1  0.915  0.695  0.853  1.0
  O  O15  1  0.351  0.111  0.367  1.0
  O  O16  1  0.865  0.178  0.908  1.0
  O  O17  1  0.322  0.635  0.408  1.0
  O  O18  1  0.618  0.343  0.611  1.0
  O  O19  1  0.158  0.882  0.111  1.0
[/CIF]
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The material described by BaLaMn2O6 crystallizes in the monoclinic Cc space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. 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(4), two equivalent O(5), 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(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-21°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate 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   5.610
_cell_length_b   5.606
_cell_length_c   9.645
_cell_angle_alpha   105.555
_cell_angle_beta   74.510
_cell_angle_gamma   118.803
_symmetry_Int_Tables_number   1
_cell_volume   252.625
_cell_formula_units_Z   2
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  0.865  0.114  0.376  1.0
  Ba  Ba1  1  0.386  0.635  0.876  1.0
  La  La2  1  0.599  0.347  0.129  1.0
  La  La3  1  0.153  0.901  0.629  1.0
  Mn  Mn4  1  0.007  0.009  0.000  1.0
  Mn  Mn5  1  0.242  0.742  0.252  1.0
  Mn  Mn6  1  0.491  0.493  0.500  1.0
  Mn  Mn7  1  0.758  0.258  0.752  1.0
  O  O8  1  0.123  0.332  0.632  1.0
  O  O9  1  0.659  0.873  0.122  1.0
  O  O10  1  0.389  0.149  0.867  1.0
  O  O11  1  0.805  0.584  0.353  1.0
  O  O12  1  0.627  0.841  0.622  1.0
  O  O13  1  0.168  0.377  0.132  1.0
  O  O14  1  0.915  0.695  0.853  1.0
  O  O15  1  0.351  0.111  0.367  1.0
  O  O16  1  0.865  0.178  0.908  1.0
  O  O17  1  0.322  0.635  0.408  1.0
  O  O18  1  0.618  0.343  0.611  1.0
  O  O19  1  0.158  0.882  0.111  1.0
[/CIF]
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