The material structure described by CaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three 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), and two equivalent Mn(1) atoms. In the second O site, O(2) 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 third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.837
_cell_length_b   7.837
_cell_length_c   7.837
_cell_angle_alpha   90.720
_cell_angle_beta   90.720
_cell_angle_gamma   90.720
_symmetry_Int_Tables_number   1
_cell_volume   481.291
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  La  La2  1  0.750  0.250  0.250  1.0
  La  La3  1  0.250  0.250  0.750  1.0
  La  La4  1  0.750  0.750  0.250  1.0
  La  La5  1  0.250  0.750  0.250  1.0
  La  La6  1  0.750  0.250  0.750  1.0
  La  La7  1  0.250  0.750  0.750  1.0
  Mn  Mn8  1  0.000  0.500  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.000  1.0
  Mn  Mn10  1  0.000  0.000  0.500  1.0
  Mn  Mn11  1  0.000  0.500  0.500  1.0
  Mn  Mn12  1  0.500  0.500  0.500  1.0
  Mn  Mn13  1  0.500  0.500  0.000  1.0
  Mn  Mn14  1  0.000  0.000  0.000  1.0
  Mn  Mn15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.250  0.033  0.467  1.0
  O  O17  1  0.535  0.250  0.470  1.0
  O  O18  1  0.750  0.530  0.465  1.0
  O  O19  1  0.034  0.750  0.466  1.0
  O  O20  1  0.530  0.465  0.750  1.0
  O  O21  1  0.967  0.533  0.750  1.0
  O  O22  1  0.250  0.534  0.966  1.0
  O  O23  1  0.035  0.970  0.750  1.0
  O  O24  1  0.533  0.750  0.967  1.0
  O  O25  1  0.466  0.034  0.750  1.0
  O  O26  1  0.970  0.750  0.035  1.0
  O  O27  1  0.250  0.965  0.030  1.0
  O  O28  1  0.750  0.035  0.970  1.0
  O  O29  1  0.030  0.250  0.965  1.0
  O  O30  1  0.534  0.966  0.250  1.0
  O  O31  1  0.467  0.250  0.033  1.0
  O  O32  1  0.965  0.030  0.250  1.0
  O  O33  1  0.750  0.466  0.034  1.0
  O  O34  1  0.033  0.467  0.250  1.0
  O  O35  1  0.470  0.535  0.250  1.0
  O  O36  1  0.966  0.250  0.534  1.0
  O  O37  1  0.250  0.470  0.535  1.0
  O  O38  1  0.465  0.750  0.530  1.0
  O  O39  1  0.750  0.967  0.533  1.0
[/CIF]
.
The material structure described by CaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three 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), and two equivalent Mn(1) atoms. In the second O site, O(2) 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 third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.837
_cell_length_b   7.837
_cell_length_c   7.837
_cell_angle_alpha   90.720
_cell_angle_beta   90.720
_cell_angle_gamma   90.720
_symmetry_Int_Tables_number   1
_cell_volume   481.291
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  La  La2  1  0.750  0.250  0.250  1.0
  La  La3  1  0.250  0.250  0.750  1.0
  La  La4  1  0.750  0.750  0.250  1.0
  La  La5  1  0.250  0.750  0.250  1.0
  La  La6  1  0.750  0.250  0.750  1.0
  La  La7  1  0.250  0.750  0.750  1.0
  Mn  Mn8  1  0.000  0.500  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.000  1.0
  Mn  Mn10  1  0.000  0.000  0.500  1.0
  Mn  Mn11  1  0.000  0.500  0.500  1.0
  Mn  Mn12  1  0.500  0.500  0.500  1.0
  Mn  Mn13  1  0.500  0.500  0.000  1.0
  Mn  Mn14  1  0.000  0.000  0.000  1.0
  Mn  Mn15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.250  0.033  0.467  1.0
  O  O17  1  0.535  0.250  0.470  1.0
  O  O18  1  0.750  0.530  0.465  1.0
  O  O19  1  0.034  0.750  0.466  1.0
  O  O20  1  0.530  0.465  0.750  1.0
  O  O21  1  0.967  0.533  0.750  1.0
  O  O22  1  0.250  0.534  0.966  1.0
  O  O23  1  0.035  0.970  0.750  1.0
  O  O24  1  0.533  0.750  0.967  1.0
  O  O25  1  0.466  0.034  0.750  1.0
  O  O26  1  0.970  0.750  0.035  1.0
  O  O27  1  0.250  0.965  0.030  1.0
  O  O28  1  0.750  0.035  0.970  1.0
  O  O29  1  0.030  0.250  0.965  1.0
  O  O30  1  0.534  0.966  0.250  1.0
  O  O31  1  0.467  0.250  0.033  1.0
  O  O32  1  0.965  0.030  0.250  1.0
  O  O33  1  0.750  0.466  0.034  1.0
  O  O34  1  0.033  0.467  0.250  1.0
  O  O35  1  0.470  0.535  0.250  1.0
  O  O36  1  0.966  0.250  0.534  1.0
  O  O37  1  0.250  0.470  0.535  1.0
  O  O38  1  0.465  0.750  0.530  1.0
  O  O39  1  0.750  0.967  0.533  1.0
[/CIF]
.