The structure described by CaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry 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. In the second La site, La(2) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-24°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one La(3), 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), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_CaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   5.544
_cell_length_c   5.546
_cell_angle_alpha   89.448
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.415
_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
  Ca  Ca0  1  0.000  0.492  0.470  1.0
  La  La1  1  0.000  0.006  0.972  1.0
  La  La2  1  0.500  0.506  0.526  1.0
  La  La3  1  0.500  0.995  0.028  1.0
  Mn  Mn4  1  0.247  0.500  0.000  1.0
  Mn  Mn5  1  0.754  0.000  0.500  1.0
  Mn  Mn6  1  0.753  0.500  0.000  1.0
  Mn  Mn7  1  0.246  0.000  0.500  1.0
  O  O8  1  0.214  0.218  0.217  1.0
  O  O9  1  0.790  0.278  0.719  1.0
  O  O10  1  0.711  0.780  0.782  1.0
  O  O11  1  0.292  0.726  0.278  1.0
  O  O12  1  0.289  0.780  0.782  1.0
  O  O13  1  0.708  0.726  0.278  1.0
  O  O14  1  0.786  0.218  0.217  1.0
  O  O15  1  0.210  0.278  0.719  1.0
  O  O16  1  0.000  0.573  0.018  1.0
  O  O17  1  0.000  0.921  0.513  1.0
  O  O18  1  0.500  0.431  0.989  1.0
  O  O19  1  0.500  0.071  0.491  1.0
[/CIF]
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The structure described by CaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry 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. In the second La site, La(2) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-24°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one La(3), 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), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_CaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   5.544
_cell_length_c   5.546
_cell_angle_alpha   89.448
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.415
_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
  Ca  Ca0  1  0.000  0.492  0.470  1.0
  La  La1  1  0.000  0.006  0.972  1.0
  La  La2  1  0.500  0.506  0.526  1.0
  La  La3  1  0.500  0.995  0.028  1.0
  Mn  Mn4  1  0.247  0.500  0.000  1.0
  Mn  Mn5  1  0.754  0.000  0.500  1.0
  Mn  Mn6  1  0.753  0.500  0.000  1.0
  Mn  Mn7  1  0.246  0.000  0.500  1.0
  O  O8  1  0.214  0.218  0.217  1.0
  O  O9  1  0.790  0.278  0.719  1.0
  O  O10  1  0.711  0.780  0.782  1.0
  O  O11  1  0.292  0.726  0.278  1.0
  O  O12  1  0.289  0.780  0.782  1.0
  O  O13  1  0.708  0.726  0.278  1.0
  O  O14  1  0.786  0.218  0.217  1.0
  O  O15  1  0.210  0.278  0.719  1.0
  O  O16  1  0.000  0.573  0.018  1.0
  O  O17  1  0.000  0.921  0.513  1.0
  O  O18  1  0.500  0.431  0.989  1.0
  O  O19  1  0.500  0.071  0.491  1.0
[/CIF]
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