The compound described by CaLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.562
_cell_length_c   13.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   358.475
_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
  Ca  Ca0  1  0.000  0.000  0.750  1.0
  Ca  Ca1  1  0.000  0.000  0.250  1.0
  La  La2  1  0.333  0.667  0.086  1.0
  La  La3  1  0.667  0.333  0.414  1.0
  La  La4  1  0.333  0.667  0.586  1.0
  La  La5  1  0.667  0.333  0.914  1.0
  Mn  Mn6  1  0.333  0.667  0.332  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  Mn  Mn8  1  0.667  0.333  0.668  1.0
  Mn  Mn9  1  0.333  0.667  0.832  1.0
  Mn  Mn10  1  0.000  0.000  0.500  1.0
  Mn  Mn11  1  0.667  0.333  0.168  1.0
  O  O12  1  0.769  0.105  0.082  1.0
  O  O13  1  0.105  0.769  0.418  1.0
  O  O14  1  0.432  0.432  0.750  1.0
  O  O15  1  0.336  0.231  0.082  1.0
  O  O16  1  0.664  0.895  0.418  1.0
  O  O17  1  0.000  0.568  0.750  1.0
  O  O18  1  0.895  0.664  0.082  1.0
  O  O19  1  0.231  0.336  0.418  1.0
  O  O20  1  0.568  0.000  0.750  1.0
  O  O21  1  0.664  0.769  0.918  1.0
  O  O22  1  0.000  0.432  0.250  1.0
  O  O23  1  0.336  0.105  0.582  1.0
  O  O24  1  0.105  0.336  0.918  1.0
  O  O25  1  0.432  0.000  0.250  1.0
  O  O26  1  0.769  0.664  0.582  1.0
  O  O27  1  0.231  0.895  0.918  1.0
  O  O28  1  0.568  0.568  0.250  1.0
  O  O29  1  0.895  0.231  0.582  1.0
[/CIF]
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The compound described by CaLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   5.562
_cell_length_c   13.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   358.475
_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
  Ca  Ca0  1  0.000  0.000  0.750  1.0
  Ca  Ca1  1  0.000  0.000  0.250  1.0
  La  La2  1  0.333  0.667  0.086  1.0
  La  La3  1  0.667  0.333  0.414  1.0
  La  La4  1  0.333  0.667  0.586  1.0
  La  La5  1  0.667  0.333  0.914  1.0
  Mn  Mn6  1  0.333  0.667  0.332  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  Mn  Mn8  1  0.667  0.333  0.668  1.0
  Mn  Mn9  1  0.333  0.667  0.832  1.0
  Mn  Mn10  1  0.000  0.000  0.500  1.0
  Mn  Mn11  1  0.667  0.333  0.168  1.0
  O  O12  1  0.769  0.105  0.082  1.0
  O  O13  1  0.105  0.769  0.418  1.0
  O  O14  1  0.432  0.432  0.750  1.0
  O  O15  1  0.336  0.231  0.082  1.0
  O  O16  1  0.664  0.895  0.418  1.0
  O  O17  1  0.000  0.568  0.750  1.0
  O  O18  1  0.895  0.664  0.082  1.0
  O  O19  1  0.231  0.336  0.418  1.0
  O  O20  1  0.568  0.000  0.750  1.0
  O  O21  1  0.664  0.769  0.918  1.0
  O  O22  1  0.000  0.432  0.250  1.0
  O  O23  1  0.336  0.105  0.582  1.0
  O  O24  1  0.105  0.336  0.918  1.0
  O  O25  1  0.432  0.000  0.250  1.0
  O  O26  1  0.769  0.664  0.582  1.0
  O  O27  1  0.231  0.895  0.918  1.0
  O  O28  1  0.568  0.568  0.250  1.0
  O  O29  1  0.895  0.231  0.582  1.0
[/CIF]
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