The crystal structure described by BaLaMnInO6 crystallizes in the orthorhombic Pmna space group. Ba(1) is bonded to one O(4), three equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent In(1)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. La(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and four equivalent O(3) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent In(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-15°. In(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form InO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-35°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 56°. 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 In(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one La(1), and two equivalent In(1) atoms. In the fifth O site, O(5) is bonded to two equivalent La(1) and two equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing OLa2In2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaMnInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.855
_cell_length_b   8.180
_cell_length_c   11.390
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.435
_cell_formula_units_Z   4
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  0.252  0.000  0.382  1.0
  Ba  Ba1  1  0.248  0.500  0.382  1.0
  Ba  Ba2  1  0.752  0.500  0.618  1.0
  Ba  Ba3  1  0.748  0.000  0.618  1.0
  La  La4  1  0.239  0.000  0.860  1.0
  La  La5  1  0.261  0.500  0.860  1.0
  La  La6  1  0.739  0.500  0.140  1.0
  La  La7  1  0.761  0.000  0.140  1.0
  Mn  Mn8  1  0.750  0.750  0.378  1.0
  Mn  Mn9  1  0.250  0.250  0.622  1.0
  Mn  Mn10  1  0.750  0.250  0.378  1.0
  Mn  Mn11  1  0.250  0.750  0.622  1.0
  In  In12  1  0.750  0.250  0.875  1.0
  In  In13  1  0.750  0.750  0.875  1.0
  In  In14  1  0.250  0.250  0.125  1.0
  In  In15  1  0.250  0.750  0.125  1.0
  O  O16  1  0.781  0.500  0.370  1.0
  O  O17  1  0.000  0.242  0.500  1.0
  O  O18  1  0.281  0.000  0.630  1.0
  O  O19  1  0.500  0.742  0.500  1.0
  O  O20  1  0.470  0.721  0.747  1.0
  O  O21  1  0.500  0.258  0.500  1.0
  O  O22  1  0.719  0.000  0.370  1.0
  O  O23  1  0.859  0.500  0.871  1.0
  O  O24  1  0.030  0.221  0.747  1.0
  O  O25  1  0.000  0.177  0.000  1.0
  O  O26  1  0.000  0.758  0.500  1.0
  O  O27  1  0.030  0.779  0.747  1.0
  O  O28  1  0.219  0.500  0.630  1.0
  O  O29  1  0.359  0.000  0.129  1.0
  O  O30  1  0.500  0.677  0.000  1.0
  O  O31  1  0.530  0.721  0.253  1.0
  O  O32  1  0.470  0.279  0.747  1.0
  O  O33  1  0.500  0.323  0.000  1.0
  O  O34  1  0.641  0.000  0.871  1.0
  O  O35  1  0.970  0.221  0.253  1.0
  O  O36  1  0.000  0.823  0.000  1.0
  O  O37  1  0.970  0.779  0.253  1.0
  O  O38  1  0.141  0.500  0.129  1.0
  O  O39  1  0.530  0.279  0.253  1.0
[/CIF]
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The crystal structure described by BaLaMnInO6 crystallizes in the orthorhombic Pmna space group. Ba(1) is bonded to one O(4), three equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent In(1)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. La(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(5), and four equivalent O(3) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent In(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-15°. In(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form InO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-35°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 56°. 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 In(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one La(1), and two equivalent In(1) atoms. In the fifth O site, O(5) is bonded to two equivalent La(1) and two equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing OLa2In2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaMnInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.855
_cell_length_b   8.180
_cell_length_c   11.390
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.435
_cell_formula_units_Z   4
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  0.252  0.000  0.382  1.0
  Ba  Ba1  1  0.248  0.500  0.382  1.0
  Ba  Ba2  1  0.752  0.500  0.618  1.0
  Ba  Ba3  1  0.748  0.000  0.618  1.0
  La  La4  1  0.239  0.000  0.860  1.0
  La  La5  1  0.261  0.500  0.860  1.0
  La  La6  1  0.739  0.500  0.140  1.0
  La  La7  1  0.761  0.000  0.140  1.0
  Mn  Mn8  1  0.750  0.750  0.378  1.0
  Mn  Mn9  1  0.250  0.250  0.622  1.0
  Mn  Mn10  1  0.750  0.250  0.378  1.0
  Mn  Mn11  1  0.250  0.750  0.622  1.0
  In  In12  1  0.750  0.250  0.875  1.0
  In  In13  1  0.750  0.750  0.875  1.0
  In  In14  1  0.250  0.250  0.125  1.0
  In  In15  1  0.250  0.750  0.125  1.0
  O  O16  1  0.781  0.500  0.370  1.0
  O  O17  1  0.000  0.242  0.500  1.0
  O  O18  1  0.281  0.000  0.630  1.0
  O  O19  1  0.500  0.742  0.500  1.0
  O  O20  1  0.470  0.721  0.747  1.0
  O  O21  1  0.500  0.258  0.500  1.0
  O  O22  1  0.719  0.000  0.370  1.0
  O  O23  1  0.859  0.500  0.871  1.0
  O  O24  1  0.030  0.221  0.747  1.0
  O  O25  1  0.000  0.177  0.000  1.0
  O  O26  1  0.000  0.758  0.500  1.0
  O  O27  1  0.030  0.779  0.747  1.0
  O  O28  1  0.219  0.500  0.630  1.0
  O  O29  1  0.359  0.000  0.129  1.0
  O  O30  1  0.500  0.677  0.000  1.0
  O  O31  1  0.530  0.721  0.253  1.0
  O  O32  1  0.470  0.279  0.747  1.0
  O  O33  1  0.500  0.323  0.000  1.0
  O  O34  1  0.641  0.000  0.871  1.0
  O  O35  1  0.970  0.221  0.253  1.0
  O  O36  1  0.000  0.823  0.000  1.0
  O  O37  1  0.970  0.779  0.253  1.0
  O  O38  1  0.141  0.500  0.129  1.0
  O  O39  1  0.530  0.279  0.253  1.0
[/CIF]
.