The material structure described by Ca3LaMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Ca site, Ca(2) 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(3) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second Mn site, Mn(2) 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 21-27°. 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 Ca(2), one 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), one Ca(2), one Ca(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 Ca(2), one Ca(3), one La(1), 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 Ca(3), one La(1), 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), one Ca(2), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3LaMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.420
_cell_length_c   7.654
_cell_angle_alpha   90.003
_cell_angle_beta   90.004
_cell_angle_gamma   90.124
_symmetry_Int_Tables_number   1
_cell_volume   226.347
_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  0.490  0.750  1.0
  Ca  Ca1  1  0.958  0.009  0.750  1.0
  Ca  Ca2  1  0.539  0.509  0.250  1.0
  La  La3  1  0.029  0.995  0.250  1.0
  Mn  Mn4  1  0.500  1.000  0.996  1.0
  Mn  Mn5  1  0.001  0.500  0.505  1.0
  Mn  Mn6  1  0.500  1.000  0.504  1.0
  Mn  Mn7  1  0.001  0.500  0.995  1.0
  O  O8  1  0.211  0.210  0.962  1.0
  O  O9  1  0.716  0.284  0.541  1.0
  O  O10  1  0.782  0.783  0.465  1.0
  O  O11  1  0.284  0.716  0.043  1.0
  O  O12  1  0.782  0.782  0.035  1.0
  O  O13  1  0.284  0.716  0.456  1.0
  O  O14  1  0.211  0.210  0.538  1.0
  O  O15  1  0.716  0.284  0.959  1.0
  O  O16  1  0.026  0.579  0.750  1.0
  O  O17  1  0.517  0.919  0.750  1.0
  O  O18  1  0.983  0.437  0.250  1.0
  O  O19  1  0.494  0.076  0.250  1.0
[/CIF]
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The material structure described by Ca3LaMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Ca site, Ca(2) 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(3) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second Mn site, Mn(2) 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 21-27°. 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 Ca(2), one 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), one Ca(2), one Ca(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 Ca(2), one Ca(3), one La(1), 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 Ca(3), one La(1), 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), one Ca(2), and two equivalent Mn(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(3), one La(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3LaMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.420
_cell_length_c   7.654
_cell_angle_alpha   90.003
_cell_angle_beta   90.004
_cell_angle_gamma   90.124
_symmetry_Int_Tables_number   1
_cell_volume   226.347
_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  0.490  0.750  1.0
  Ca  Ca1  1  0.958  0.009  0.750  1.0
  Ca  Ca2  1  0.539  0.509  0.250  1.0
  La  La3  1  0.029  0.995  0.250  1.0
  Mn  Mn4  1  0.500  1.000  0.996  1.0
  Mn  Mn5  1  0.001  0.500  0.505  1.0
  Mn  Mn6  1  0.500  1.000  0.504  1.0
  Mn  Mn7  1  0.001  0.500  0.995  1.0
  O  O8  1  0.211  0.210  0.962  1.0
  O  O9  1  0.716  0.284  0.541  1.0
  O  O10  1  0.782  0.783  0.465  1.0
  O  O11  1  0.284  0.716  0.043  1.0
  O  O12  1  0.782  0.782  0.035  1.0
  O  O13  1  0.284  0.716  0.456  1.0
  O  O14  1  0.211  0.210  0.538  1.0
  O  O15  1  0.716  0.284  0.959  1.0
  O  O16  1  0.026  0.579  0.750  1.0
  O  O17  1  0.517  0.919  0.750  1.0
  O  O18  1  0.983  0.437  0.250  1.0
  O  O19  1  0.494  0.076  0.250  1.0
[/CIF]
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