The structure described by CaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the second Mn site, Mn(2) is bonded to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), one La(3), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(2), one La(3), one Mn(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(3), and one Mn(4) atom. In the ninth O site, O(9) 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 tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Mn(3), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(3), one Mn(3), and one Mn(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_CaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   7.785
_cell_length_c   5.627
_cell_angle_alpha   90.062
_cell_angle_beta   89.454
_cell_angle_gamma   90.262
_symmetry_Int_Tables_number   1
_cell_volume   243.639
_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  0.487  0.751  0.458  1.0
  La  La1  1  0.007  0.751  0.961  1.0
  La  La2  1  0.510  0.248  0.535  1.0
  La  La3  1  0.995  0.249  0.037  1.0
  Mn  Mn4  1  0.500  0.503  0.002  1.0
  Mn  Mn5  1  0.000  0.504  0.500  1.0
  Mn  Mn6  1  0.500  0.997  0.000  1.0
  Mn  Mn7  1  0.001  0.995  0.499  1.0
  O  O8  1  0.577  0.741  0.025  1.0
  O  O9  1  0.909  0.740  0.517  1.0
  O  O10  1  0.428  0.260  0.986  1.0
  O  O11  1  0.081  0.259  0.490  1.0
  O  O12  1  0.222  0.966  0.202  1.0
  O  O13  1  0.207  0.541  0.219  1.0
  O  O14  1  0.274  0.547  0.709  1.0
  O  O15  1  0.273  0.959  0.704  1.0
  O  O16  1  0.790  0.457  0.779  1.0
  O  O17  1  0.775  0.039  0.795  1.0
  O  O18  1  0.731  0.042  0.292  1.0
  O  O19  1  0.730  0.452  0.288  1.0
[/CIF]
.
The structure described by CaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the second Mn site, Mn(2) is bonded to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), one La(3), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(2), one La(3), one Mn(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(3), and one Mn(4) atom. In the ninth O site, O(9) 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 tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Mn(3), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(3), one Mn(3), and one Mn(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_CaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.562
_cell_length_b   7.785
_cell_length_c   5.627
_cell_angle_alpha   90.062
_cell_angle_beta   89.454
_cell_angle_gamma   90.262
_symmetry_Int_Tables_number   1
_cell_volume   243.639
_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  0.487  0.751  0.458  1.0
  La  La1  1  0.007  0.751  0.961  1.0
  La  La2  1  0.510  0.248  0.535  1.0
  La  La3  1  0.995  0.249  0.037  1.0
  Mn  Mn4  1  0.500  0.503  0.002  1.0
  Mn  Mn5  1  0.000  0.504  0.500  1.0
  Mn  Mn6  1  0.500  0.997  0.000  1.0
  Mn  Mn7  1  0.001  0.995  0.499  1.0
  O  O8  1  0.577  0.741  0.025  1.0
  O  O9  1  0.909  0.740  0.517  1.0
  O  O10  1  0.428  0.260  0.986  1.0
  O  O11  1  0.081  0.259  0.490  1.0
  O  O12  1  0.222  0.966  0.202  1.0
  O  O13  1  0.207  0.541  0.219  1.0
  O  O14  1  0.274  0.547  0.709  1.0
  O  O15  1  0.273  0.959  0.704  1.0
  O  O16  1  0.790  0.457  0.779  1.0
  O  O17  1  0.775  0.039  0.795  1.0
  O  O18  1  0.731  0.042  0.292  1.0
  O  O19  1  0.730  0.452  0.288  1.0
[/CIF]
.