The compound described by NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(9), two equivalent O(1), and two equivalent O(4) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(10), one O(4), one O(5), one O(6), one O(8), two equivalent O(7), and two equivalent O(9) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. Mn(1) is bonded to one O(10), one O(6), one O(7), one O(9), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. There are ten inequivalent O sites. In the first O site, O(7) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Ti(1), and one Mn(1) atom. In the second O site, O(8) is bonded in a 3-coordinate geometry to one La(3), two equivalent La(1), and two equivalent Mn(1) atoms. In the third O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), two equivalent La(3), one Ti(1), and one Mn(1) atom. In the fourth O site, O(10) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(3), and two equivalent Mn(1) atoms. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one La(2), and two equivalent Ti(2) atoms. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(2), and two equivalent Ti(2) atoms. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(3), one Ti(1), and one Ti(2) atom. In the ninth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(2) atom. In the tenth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one La(1), one La(3), one Ti(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_NaLa2Ti2MnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.533
_cell_length_c   13.596
_cell_angle_alpha   89.748
_cell_angle_beta   89.748
_cell_angle_gamma   60.314
_symmetry_Int_Tables_number   1
_cell_volume   361.548
_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
  Na  Na0  1  0.666  0.666  0.335  1.0
  Na  Na1  1  0.334  0.334  0.665  1.0
  La  La2  1  0.001  0.999  0.000  1.0
  La  La3  1  0.001  0.999  0.500  1.0
  La  La4  1  0.666  0.664  0.831  1.0
  La  La5  1  0.336  0.334  0.169  1.0
  Ti  Ti6  1  0.009  0.996  0.253  1.0
  Ti  Ti7  1  0.673  0.662  0.583  1.0
  Ti  Ti8  1  0.338  0.327  0.417  1.0
  Ti  Ti9  1  0.004  0.991  0.747  1.0
  Mn  Mn10  1  0.330  0.335  0.914  1.0
  Mn  Mn11  1  0.665  0.670  0.086  1.0
  O  O12  1  0.143  0.709  0.354  1.0
  O  O13  1  0.559  0.441  0.500  1.0
  O  O14  1  0.033  0.486  0.518  1.0
  O  O15  1  0.623  0.190  0.314  1.0
  O  O16  1  0.810  0.377  0.686  1.0
  O  O17  1  0.110  0.225  0.335  1.0
  O  O18  1  0.225  0.088  0.837  1.0
  O  O19  1  0.514  0.967  0.482  1.0
  O  O20  1  0.715  0.147  0.853  1.0
  O  O21  1  0.291  0.857  0.646  1.0
  O  O22  1  0.482  0.041  0.020  1.0
  O  O23  1  0.775  0.890  0.665  1.0
  O  O24  1  0.912  0.775  0.163  1.0
  O  O25  1  0.171  0.638  0.813  1.0
  O  O26  1  0.362  0.829  0.187  1.0
  O  O27  1  0.959  0.518  0.980  1.0
  O  O28  1  0.441  0.559  0.000  1.0
  O  O29  1  0.853  0.285  0.147  1.0
[/CIF]
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The compound described by NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(9), two equivalent O(1), and two equivalent O(4) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(10), one O(4), one O(5), one O(6), one O(8), two equivalent O(7), and two equivalent O(9) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. Mn(1) is bonded to one O(10), one O(6), one O(7), one O(9), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. There are ten inequivalent O sites. In the first O site, O(7) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Ti(1), and one Mn(1) atom. In the second O site, O(8) is bonded in a 3-coordinate geometry to one La(3), two equivalent La(1), and two equivalent Mn(1) atoms. In the third O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), two equivalent La(3), one Ti(1), and one Mn(1) atom. In the fourth O site, O(10) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(3), and two equivalent Mn(1) atoms. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one La(2), and two equivalent Ti(2) atoms. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(2), and two equivalent Ti(2) atoms. In the eighth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(3), one Ti(1), and one Ti(2) atom. In the ninth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(2) atom. In the tenth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one La(1), one La(3), one Ti(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_NaLa2Ti2MnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.533
_cell_length_c   13.596
_cell_angle_alpha   89.748
_cell_angle_beta   89.748
_cell_angle_gamma   60.314
_symmetry_Int_Tables_number   1
_cell_volume   361.548
_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
  Na  Na0  1  0.666  0.666  0.335  1.0
  Na  Na1  1  0.334  0.334  0.665  1.0
  La  La2  1  0.001  0.999  0.000  1.0
  La  La3  1  0.001  0.999  0.500  1.0
  La  La4  1  0.666  0.664  0.831  1.0
  La  La5  1  0.336  0.334  0.169  1.0
  Ti  Ti6  1  0.009  0.996  0.253  1.0
  Ti  Ti7  1  0.673  0.662  0.583  1.0
  Ti  Ti8  1  0.338  0.327  0.417  1.0
  Ti  Ti9  1  0.004  0.991  0.747  1.0
  Mn  Mn10  1  0.330  0.335  0.914  1.0
  Mn  Mn11  1  0.665  0.670  0.086  1.0
  O  O12  1  0.143  0.709  0.354  1.0
  O  O13  1  0.559  0.441  0.500  1.0
  O  O14  1  0.033  0.486  0.518  1.0
  O  O15  1  0.623  0.190  0.314  1.0
  O  O16  1  0.810  0.377  0.686  1.0
  O  O17  1  0.110  0.225  0.335  1.0
  O  O18  1  0.225  0.088  0.837  1.0
  O  O19  1  0.514  0.967  0.482  1.0
  O  O20  1  0.715  0.147  0.853  1.0
  O  O21  1  0.291  0.857  0.646  1.0
  O  O22  1  0.482  0.041  0.020  1.0
  O  O23  1  0.775  0.890  0.665  1.0
  O  O24  1  0.912  0.775  0.163  1.0
  O  O25  1  0.171  0.638  0.813  1.0
  O  O26  1  0.362  0.829  0.187  1.0
  O  O27  1  0.959  0.518  0.980  1.0
  O  O28  1  0.441  0.559  0.000  1.0
  O  O29  1  0.853  0.285  0.147  1.0
[/CIF]
.