The material described by NaLa2Mn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Na(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 NaO12 cuboctahedra that share corners with six equivalent Na(1)O12 cuboctahedra, corners with six equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with six equivalent Mn(2)O6 octahedra. La(1) is bonded to one O(1), one O(2), one O(3), three equivalent O(4), three equivalent O(5), and three equivalent O(6) atoms to form LaO12 cuboctahedra that share corners with three equivalent Na(1)O12 cuboctahedra, corners with nine equivalent La(1)O12 cuboctahedra, faces with three equivalent Na(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with five equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with six equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. 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 three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Na(1)O12 cuboctahedra, and faces with five equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent La(1), and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing ONa2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent La(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent La(1), and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing ONa2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Na(1), three equivalent La(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Na(1), three equivalent La(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Na(1), three equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_NaLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.438
_cell_length_b   5.456
_cell_length_c   6.700
_cell_angle_alpha   88.848
_cell_angle_beta   89.144
_cell_angle_gamma   60.659
_symmetry_Int_Tables_number   1
_cell_volume   173.251
_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
  La  La0  1  1.000  0.999  0.508  1.0
  La  La1  1  0.334  0.334  0.158  1.0
  Mn  Mn2  1  0.667  0.667  0.333  1.0
  Mn  Mn3  1  0.333  0.334  0.671  1.0
  Mn  Mn4  1  0.001  1.000  0.996  1.0
  Na  Na5  1  0.667  0.667  0.833  1.0
  O  O6  1  0.167  0.667  0.833  1.0
  O  O7  1  0.167  0.167  0.833  1.0
  O  O8  1  0.667  0.167  0.833  1.0
  O  O9  1  0.496  0.008  0.488  1.0
  O  O10  1  0.838  0.325  0.178  1.0
  O  O11  1  0.495  0.495  0.490  1.0
  O  O12  1  0.839  0.839  0.177  1.0
  O  O13  1  0.009  0.495  0.488  1.0
  O  O14  1  0.324  0.838  0.179  1.0
[/CIF]
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The material described by NaLa2Mn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Na(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 NaO12 cuboctahedra that share corners with six equivalent Na(1)O12 cuboctahedra, corners with six equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with six equivalent Mn(2)O6 octahedra. La(1) is bonded to one O(1), one O(2), one O(3), three equivalent O(4), three equivalent O(5), and three equivalent O(6) atoms to form LaO12 cuboctahedra that share corners with three equivalent Na(1)O12 cuboctahedra, corners with nine equivalent La(1)O12 cuboctahedra, faces with three equivalent Na(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with five equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with six equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. 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 three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Na(1)O12 cuboctahedra, and faces with five equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent La(1), and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing ONa2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent La(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent La(1), and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing ONa2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Na(1), three equivalent La(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Na(1), three equivalent La(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Na(1), three equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_NaLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.438
_cell_length_b   5.456
_cell_length_c   6.700
_cell_angle_alpha   88.848
_cell_angle_beta   89.144
_cell_angle_gamma   60.659
_symmetry_Int_Tables_number   1
_cell_volume   173.251
_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
  La  La0  1  1.000  0.999  0.508  1.0
  La  La1  1  0.334  0.334  0.158  1.0
  Mn  Mn2  1  0.667  0.667  0.333  1.0
  Mn  Mn3  1  0.333  0.334  0.671  1.0
  Mn  Mn4  1  0.001  1.000  0.996  1.0
  Na  Na5  1  0.667  0.667  0.833  1.0
  O  O6  1  0.167  0.667  0.833  1.0
  O  O7  1  0.167  0.167  0.833  1.0
  O  O8  1  0.667  0.167  0.833  1.0
  O  O9  1  0.496  0.008  0.488  1.0
  O  O10  1  0.838  0.325  0.178  1.0
  O  O11  1  0.495  0.495  0.490  1.0
  O  O12  1  0.839  0.839  0.177  1.0
  O  O13  1  0.009  0.495  0.488  1.0
  O  O14  1  0.324  0.838  0.179  1.0
[/CIF]
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