The crystal structure described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(6), one O(7), 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 5-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) 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(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. 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(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(1) atoms. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.547
_cell_length_b   7.649
_cell_length_c   11.022
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   467.602
_cell_formula_units_Z   4
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  0.497  0.500  0.383  1.0
  Ca  Ca1  1  0.503  0.000  0.883  1.0
  Ca  Ca2  1  0.996  0.000  0.113  1.0
  Ca  Ca3  1  0.004  0.500  0.613  1.0
  La  La4  1  0.485  0.500  0.867  1.0
  La  La5  1  0.515  0.000  0.367  1.0
  La  La6  1  0.993  0.000  0.628  1.0
  La  La7  1  0.007  0.500  0.128  1.0
  Mn  Mn8  1  0.011  0.252  0.371  1.0
  Mn  Mn9  1  0.011  0.748  0.371  1.0
  Mn  Mn10  1  0.989  0.248  0.871  1.0
  Mn  Mn11  1  0.989  0.752  0.871  1.0
  Mn  Mn12  1  0.506  0.248  0.122  1.0
  Mn  Mn13  1  0.506  0.752  0.122  1.0
  Mn  Mn14  1  0.494  0.252  0.622  1.0
  Mn  Mn15  1  0.494  0.748  0.622  1.0
  O  O16  1  0.254  0.295  0.497  1.0
  O  O17  1  0.254  0.705  0.497  1.0
  O  O18  1  0.746  0.205  0.997  1.0
  O  O19  1  0.746  0.795  0.997  1.0
  O  O20  1  0.278  0.296  0.253  1.0
  O  O21  1  0.278  0.704  0.253  1.0
  O  O22  1  0.722  0.204  0.753  1.0
  O  O23  1  0.722  0.796  0.753  1.0
  O  O24  1  0.219  0.289  0.742  1.0
  O  O25  1  0.219  0.711  0.742  1.0
  O  O26  1  0.781  0.211  0.242  1.0
  O  O27  1  0.781  0.789  0.242  1.0
  O  O28  1  0.759  0.214  0.495  1.0
  O  O29  1  0.759  0.786  0.495  1.0
  O  O30  1  0.241  0.286  0.995  1.0
  O  O31  1  0.241  0.714  0.995  1.0
  O  O32  1  0.427  0.000  0.606  1.0
  O  O33  1  0.573  0.500  0.106  1.0
  O  O34  1  0.578  0.500  0.631  1.0
  O  O35  1  0.422  0.000  0.131  1.0
  O  O36  1  0.076  0.000  0.864  1.0
  O  O37  1  0.924  0.500  0.364  1.0
  O  O38  1  0.918  0.500  0.879  1.0
  O  O39  1  0.082  0.000  0.379  1.0
[/CIF]
.
The crystal structure described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(6), one O(7), 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 5-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) 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(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. 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(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(1) atoms. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.547
_cell_length_b   7.649
_cell_length_c   11.022
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   467.602
_cell_formula_units_Z   4
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  0.497  0.500  0.383  1.0
  Ca  Ca1  1  0.503  0.000  0.883  1.0
  Ca  Ca2  1  0.996  0.000  0.113  1.0
  Ca  Ca3  1  0.004  0.500  0.613  1.0
  La  La4  1  0.485  0.500  0.867  1.0
  La  La5  1  0.515  0.000  0.367  1.0
  La  La6  1  0.993  0.000  0.628  1.0
  La  La7  1  0.007  0.500  0.128  1.0
  Mn  Mn8  1  0.011  0.252  0.371  1.0
  Mn  Mn9  1  0.011  0.748  0.371  1.0
  Mn  Mn10  1  0.989  0.248  0.871  1.0
  Mn  Mn11  1  0.989  0.752  0.871  1.0
  Mn  Mn12  1  0.506  0.248  0.122  1.0
  Mn  Mn13  1  0.506  0.752  0.122  1.0
  Mn  Mn14  1  0.494  0.252  0.622  1.0
  Mn  Mn15  1  0.494  0.748  0.622  1.0
  O  O16  1  0.254  0.295  0.497  1.0
  O  O17  1  0.254  0.705  0.497  1.0
  O  O18  1  0.746  0.205  0.997  1.0
  O  O19  1  0.746  0.795  0.997  1.0
  O  O20  1  0.278  0.296  0.253  1.0
  O  O21  1  0.278  0.704  0.253  1.0
  O  O22  1  0.722  0.204  0.753  1.0
  O  O23  1  0.722  0.796  0.753  1.0
  O  O24  1  0.219  0.289  0.742  1.0
  O  O25  1  0.219  0.711  0.742  1.0
  O  O26  1  0.781  0.211  0.242  1.0
  O  O27  1  0.781  0.789  0.242  1.0
  O  O28  1  0.759  0.214  0.495  1.0
  O  O29  1  0.759  0.786  0.495  1.0
  O  O30  1  0.241  0.286  0.995  1.0
  O  O31  1  0.241  0.714  0.995  1.0
  O  O32  1  0.427  0.000  0.606  1.0
  O  O33  1  0.573  0.500  0.106  1.0
  O  O34  1  0.578  0.500  0.631  1.0
  O  O35  1  0.422  0.000  0.131  1.0
  O  O36  1  0.076  0.000  0.864  1.0
  O  O37  1  0.924  0.500  0.364  1.0
  O  O38  1  0.918  0.500  0.879  1.0
  O  O39  1  0.082  0.000  0.379  1.0
[/CIF]
.