The crystal structure described by BaNdLaMn3O9 crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(3)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-20°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Nd(1), one La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(1), one La(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Nd(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaLaNdMn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   13.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.791
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.333  0.667  0.332  1.0
  La  La3  1  0.667  0.333  0.668  1.0
  Nd  Nd4  1  0.333  0.667  0.831  1.0
  Nd  Nd5  1  0.667  0.333  0.169  1.0
  Mn  Mn6  1  0.333  0.667  0.083  1.0
  Mn  Mn7  1  0.000  0.000  0.751  1.0
  Mn  Mn8  1  0.667  0.333  0.417  1.0
  Mn  Mn9  1  0.333  0.667  0.583  1.0
  Mn  Mn10  1  0.000  0.000  0.249  1.0
  Mn  Mn11  1  0.667  0.333  0.917  1.0
  O  O12  1  0.762  0.104  0.827  1.0
  O  O13  1  0.104  0.762  0.173  1.0
  O  O14  1  0.478  0.478  0.500  1.0
  O  O15  1  0.342  0.238  0.827  1.0
  O  O16  1  0.658  0.896  0.173  1.0
  O  O17  1  0.000  0.522  0.500  1.0
  O  O18  1  0.896  0.658  0.827  1.0
  O  O19  1  0.238  0.342  0.173  1.0
  O  O20  1  0.522  0.000  0.500  1.0
  O  O21  1  0.657  0.769  0.675  1.0
  O  O22  1  0.000  0.475  0.000  1.0
  O  O23  1  0.343  0.112  0.325  1.0
  O  O24  1  0.112  0.343  0.675  1.0
  O  O25  1  0.475  0.000  0.000  1.0
  O  O26  1  0.769  0.657  0.325  1.0
  O  O27  1  0.231  0.888  0.675  1.0
  O  O28  1  0.525  0.525  0.000  1.0
  O  O29  1  0.888  0.231  0.325  1.0
[/CIF]
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The crystal structure described by BaNdLaMn3O9 crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(3)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the third Mn site, Mn(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-20°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Nd(1), one La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(1), one La(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Nd(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaLaNdMn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.623
_cell_length_b   5.623
_cell_length_c   13.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   370.791
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.333  0.667  0.332  1.0
  La  La3  1  0.667  0.333  0.668  1.0
  Nd  Nd4  1  0.333  0.667  0.831  1.0
  Nd  Nd5  1  0.667  0.333  0.169  1.0
  Mn  Mn6  1  0.333  0.667  0.083  1.0
  Mn  Mn7  1  0.000  0.000  0.751  1.0
  Mn  Mn8  1  0.667  0.333  0.417  1.0
  Mn  Mn9  1  0.333  0.667  0.583  1.0
  Mn  Mn10  1  0.000  0.000  0.249  1.0
  Mn  Mn11  1  0.667  0.333  0.917  1.0
  O  O12  1  0.762  0.104  0.827  1.0
  O  O13  1  0.104  0.762  0.173  1.0
  O  O14  1  0.478  0.478  0.500  1.0
  O  O15  1  0.342  0.238  0.827  1.0
  O  O16  1  0.658  0.896  0.173  1.0
  O  O17  1  0.000  0.522  0.500  1.0
  O  O18  1  0.896  0.658  0.827  1.0
  O  O19  1  0.238  0.342  0.173  1.0
  O  O20  1  0.522  0.000  0.500  1.0
  O  O21  1  0.657  0.769  0.675  1.0
  O  O22  1  0.000  0.475  0.000  1.0
  O  O23  1  0.343  0.112  0.325  1.0
  O  O24  1  0.112  0.343  0.675  1.0
  O  O25  1  0.475  0.000  0.000  1.0
  O  O26  1  0.769  0.657  0.325  1.0
  O  O27  1  0.231  0.888  0.675  1.0
  O  O28  1  0.525  0.525  0.000  1.0
  O  O29  1  0.888  0.231  0.325  1.0
[/CIF]
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