The material described by Ca3LaMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, 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. In the second Ca site, Ca(2) 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 third Ca site, Ca(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(7), one O(8), and one O(9) atom. La(1) 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(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 23-28°. In the second Mn site, Mn(2) 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 21-28°. In the third Mn site, Mn(3) 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 23-28°. In the fourth Mn site, Mn(4) 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 21-27°. 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 Ca(2), one Mn(2), and one Mn(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Mn(1), and one Mn(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one Mn(1), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(1), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(2), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(2), and one Mn(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(2), and one Mn(3) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(1), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3LaMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.426
_cell_length_b   5.415
_cell_length_c   7.670
_cell_angle_alpha   89.973
_cell_angle_beta   89.669
_cell_angle_gamma   91.242
_symmetry_Int_Tables_number   1
_cell_volume   225.295
_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  0.464  0.487  0.747  1.0
  Ca  Ca1  1  0.960  0.006  0.748  1.0
  Ca  Ca2  1  0.537  0.511  0.253  1.0
  La  La3  1  0.028  0.999  0.253  1.0
  Mn  Mn4  1  0.500  0.999  0.505  1.0
  Mn  Mn5  1  0.000  0.501  0.995  1.0
  Mn  Mn6  1  0.500  0.000  0.995  1.0
  Mn  Mn7  1  0.001  0.500  0.506  1.0
  O  O8  1  0.028  0.579  0.760  1.0
  O  O9  1  0.518  0.917  0.751  1.0
  O  O10  1  0.979  0.438  0.241  1.0
  O  O11  1  0.494  0.079  0.248  1.0
  O  O12  1  0.214  0.210  0.961  1.0
  O  O13  1  0.223  0.196  0.538  1.0
  O  O14  1  0.716  0.284  0.541  1.0
  O  O15  1  0.717  0.283  0.954  1.0
  O  O16  1  0.772  0.796  0.465  1.0
  O  O17  1  0.781  0.783  0.036  1.0
  O  O18  1  0.284  0.717  0.047  1.0
  O  O19  1  0.285  0.714  0.458  1.0
[/CIF]
.
The material described by Ca3LaMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, 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. In the second Ca site, Ca(2) 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 third Ca site, Ca(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(7), one O(8), and one O(9) atom. La(1) 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(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 23-28°. In the second Mn site, Mn(2) 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 21-28°. In the third Mn site, Mn(3) 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 23-28°. In the fourth Mn site, Mn(4) 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 21-27°. 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 Ca(2), one Mn(2), and one Mn(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Mn(1), and one Mn(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), one Mn(1), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(1), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(2), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(2), and one Mn(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(2), and one Mn(3) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(1), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3LaMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.426
_cell_length_b   5.415
_cell_length_c   7.670
_cell_angle_alpha   89.973
_cell_angle_beta   89.669
_cell_angle_gamma   91.242
_symmetry_Int_Tables_number   1
_cell_volume   225.295
_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  0.464  0.487  0.747  1.0
  Ca  Ca1  1  0.960  0.006  0.748  1.0
  Ca  Ca2  1  0.537  0.511  0.253  1.0
  La  La3  1  0.028  0.999  0.253  1.0
  Mn  Mn4  1  0.500  0.999  0.505  1.0
  Mn  Mn5  1  0.000  0.501  0.995  1.0
  Mn  Mn6  1  0.500  0.000  0.995  1.0
  Mn  Mn7  1  0.001  0.500  0.506  1.0
  O  O8  1  0.028  0.579  0.760  1.0
  O  O9  1  0.518  0.917  0.751  1.0
  O  O10  1  0.979  0.438  0.241  1.0
  O  O11  1  0.494  0.079  0.248  1.0
  O  O12  1  0.214  0.210  0.961  1.0
  O  O13  1  0.223  0.196  0.538  1.0
  O  O14  1  0.716  0.284  0.541  1.0
  O  O15  1  0.717  0.283  0.954  1.0
  O  O16  1  0.772  0.796  0.465  1.0
  O  O17  1  0.781  0.783  0.036  1.0
  O  O18  1  0.284  0.717  0.047  1.0
  O  O19  1  0.285  0.714  0.458  1.0
[/CIF]
.