The material described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(14), two equivalent O(10), two equivalent O(5), and two equivalent O(9) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(7), two equivalent O(15), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(14), two equivalent O(15), two equivalent O(3), and two equivalent O(5) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(12), one O(2), two equivalent O(16), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(13), one O(2), two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(13), two equivalent O(15), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(14), one O(8), two equivalent O(10), two equivalent O(16), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one O(1), one O(8), two equivalent O(11), two equivalent O(15), two equivalent O(16), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the second Mn site, Mn(2) is bonded to one O(10), one O(16), one O(2), 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 20-31°. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(15), one O(16), one O(3), and one O(4) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(14), one O(5), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(4), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(4), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Mn(2), 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(3), one La(2), one Mn(1), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(4), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(2), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(3), one La(4), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), 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(1), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent La(4), and two equivalent Mn(3) atoms. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(2), and two equivalent Mn(3) atoms. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(1), one La(2), and two equivalent Mn(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(3), and two equivalent Mn(4) atoms. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(4), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   5.527
_cell_length_c   11.058
_cell_angle_alpha   89.629
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.953
_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  0.000  0.013  0.983  1.0
  Ca  Ca1  1  0.500  0.991  0.519  1.0
  Ca  Ca2  1  0.000  0.482  0.737  1.0
  Ca  Ca3  1  0.500  0.521  0.269  1.0
  La  La4  1  0.500  0.995  0.011  1.0
  La  La5  1  0.500  0.494  0.758  1.0
  La  La6  1  0.000  0.503  0.235  1.0
  La  La7  1  0.000  0.003  0.490  1.0
  Mn  Mn8  1  0.755  0.992  0.750  1.0
  Mn  Mn9  1  0.256  0.008  0.251  1.0
  Mn  Mn10  1  0.744  0.008  0.251  1.0
  Mn  Mn11  1  0.245  0.992  0.750  1.0
  Mn  Mn12  1  0.746  0.500  0.499  1.0
  Mn  Mn13  1  0.254  0.500  0.499  1.0
  Mn  Mn14  1  0.753  0.499  0.999  1.0
  Mn  Mn15  1  0.247  0.499  0.999  1.0
  O  O16  1  0.000  0.909  0.756  1.0
  O  O17  1  0.500  0.096  0.236  1.0
  O  O18  1  0.213  0.215  0.615  1.0
  O  O19  1  0.710  0.792  0.389  1.0
  O  O20  1  0.290  0.792  0.389  1.0
  O  O21  1  0.787  0.215  0.615  1.0
  O  O22  1  0.785  0.263  0.860  1.0
  O  O23  1  0.289  0.735  0.142  1.0
  O  O24  1  0.711  0.735  0.142  1.0
  O  O25  1  0.215  0.263  0.860  1.0
  O  O26  1  0.500  0.057  0.744  1.0
  O  O27  1  0.000  0.939  0.262  1.0
  O  O28  1  0.706  0.765  0.886  1.0
  O  O29  1  0.204  0.229  0.110  1.0
  O  O30  1  0.796  0.229  0.110  1.0
  O  O31  1  0.294  0.765  0.886  1.0
  O  O32  1  0.000  0.566  0.502  1.0
  O  O33  1  0.500  0.419  0.497  1.0
  O  O34  1  0.500  0.429  0.994  1.0
  O  O35  1  0.000  0.586  0.006  1.0
  O  O36  1  0.285  0.715  0.637  1.0
  O  O37  1  0.789  0.286  0.361  1.0
  O  O38  1  0.211  0.286  0.361  1.0
  O  O39  1  0.715  0.715  0.637  1.0
[/CIF]
.
The material described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(14), two equivalent O(10), two equivalent O(5), and two equivalent O(9) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(7), two equivalent O(15), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(14), two equivalent O(15), two equivalent O(3), and two equivalent O(5) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(12), one O(2), two equivalent O(16), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(13), one O(2), two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(13), two equivalent O(15), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(14), one O(8), two equivalent O(10), two equivalent O(16), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one O(1), one O(8), two equivalent O(11), two equivalent O(15), two equivalent O(16), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the second Mn site, Mn(2) is bonded to one O(10), one O(16), one O(2), 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 20-31°. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(15), one O(16), one O(3), and one O(4) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(14), one O(5), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(4), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(4), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Mn(2), 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(3), one La(2), one Mn(1), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(4), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(2), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(3), one La(4), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), 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(1), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent La(4), and two equivalent Mn(3) atoms. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(2), and two equivalent Mn(3) atoms. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(1), one La(2), and two equivalent Mn(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(3), and two equivalent Mn(4) atoms. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(4), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   5.527
_cell_length_c   11.058
_cell_angle_alpha   89.629
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.953
_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  0.000  0.013  0.983  1.0
  Ca  Ca1  1  0.500  0.991  0.519  1.0
  Ca  Ca2  1  0.000  0.482  0.737  1.0
  Ca  Ca3  1  0.500  0.521  0.269  1.0
  La  La4  1  0.500  0.995  0.011  1.0
  La  La5  1  0.500  0.494  0.758  1.0
  La  La6  1  0.000  0.503  0.235  1.0
  La  La7  1  0.000  0.003  0.490  1.0
  Mn  Mn8  1  0.755  0.992  0.750  1.0
  Mn  Mn9  1  0.256  0.008  0.251  1.0
  Mn  Mn10  1  0.744  0.008  0.251  1.0
  Mn  Mn11  1  0.245  0.992  0.750  1.0
  Mn  Mn12  1  0.746  0.500  0.499  1.0
  Mn  Mn13  1  0.254  0.500  0.499  1.0
  Mn  Mn14  1  0.753  0.499  0.999  1.0
  Mn  Mn15  1  0.247  0.499  0.999  1.0
  O  O16  1  0.000  0.909  0.756  1.0
  O  O17  1  0.500  0.096  0.236  1.0
  O  O18  1  0.213  0.215  0.615  1.0
  O  O19  1  0.710  0.792  0.389  1.0
  O  O20  1  0.290  0.792  0.389  1.0
  O  O21  1  0.787  0.215  0.615  1.0
  O  O22  1  0.785  0.263  0.860  1.0
  O  O23  1  0.289  0.735  0.142  1.0
  O  O24  1  0.711  0.735  0.142  1.0
  O  O25  1  0.215  0.263  0.860  1.0
  O  O26  1  0.500  0.057  0.744  1.0
  O  O27  1  0.000  0.939  0.262  1.0
  O  O28  1  0.706  0.765  0.886  1.0
  O  O29  1  0.204  0.229  0.110  1.0
  O  O30  1  0.796  0.229  0.110  1.0
  O  O31  1  0.294  0.765  0.886  1.0
  O  O32  1  0.000  0.566  0.502  1.0
  O  O33  1  0.500  0.419  0.497  1.0
  O  O34  1  0.500  0.429  0.994  1.0
  O  O35  1  0.000  0.586  0.006  1.0
  O  O36  1  0.285  0.715  0.637  1.0
  O  O37  1  0.789  0.286  0.361  1.0
  O  O38  1  0.211  0.286  0.361  1.0
  O  O39  1  0.715  0.715  0.637  1.0
[/CIF]
.