The compound described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 10-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) 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(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. 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(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), 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 two equivalent Ca(1), one La(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   8.059
_cell_length_c   5.397
_cell_angle_alpha   90.019
_cell_angle_beta   89.983
_cell_angle_gamma   90.322
_symmetry_Int_Tables_number   1
_cell_volume   233.052
_cell_formula_units_Z   2
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  0.014  0.500  0.788  1.0
  Ca  Ca1  1  0.514  0.000  0.212  1.0
  La  La2  1  0.031  0.999  0.721  1.0
  La  La3  1  0.530  0.499  0.279  1.0
  Mn  Mn4  1  0.023  0.249  0.250  1.0
  Mn  Mn5  1  0.023  0.750  0.250  1.0
  Mn  Mn6  1  0.524  0.250  0.750  1.0
  Mn  Mn7  1  0.523  0.749  0.750  1.0
  O  O8  1  0.087  0.488  0.235  1.0
  O  O9  1  0.587  0.988  0.765  1.0
  O  O10  1  0.950  0.012  0.261  1.0
  O  O11  1  0.451  0.512  0.739  1.0
  O  O12  1  0.235  0.215  0.964  1.0
  O  O13  1  0.238  0.784  0.963  1.0
  O  O14  1  0.738  0.284  0.037  1.0
  O  O15  1  0.735  0.715  0.036  1.0
  O  O16  1  0.812  0.710  0.541  1.0
  O  O17  1  0.814  0.291  0.538  1.0
  O  O18  1  0.314  0.791  0.462  1.0
  O  O19  1  0.312  0.210  0.459  1.0
[/CIF]
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The compound described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 10-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) 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(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. 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(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), 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 two equivalent Ca(1), one La(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   8.059
_cell_length_c   5.397
_cell_angle_alpha   90.019
_cell_angle_beta   89.983
_cell_angle_gamma   90.322
_symmetry_Int_Tables_number   1
_cell_volume   233.052
_cell_formula_units_Z   2
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  0.014  0.500  0.788  1.0
  Ca  Ca1  1  0.514  0.000  0.212  1.0
  La  La2  1  0.031  0.999  0.721  1.0
  La  La3  1  0.530  0.499  0.279  1.0
  Mn  Mn4  1  0.023  0.249  0.250  1.0
  Mn  Mn5  1  0.023  0.750  0.250  1.0
  Mn  Mn6  1  0.524  0.250  0.750  1.0
  Mn  Mn7  1  0.523  0.749  0.750  1.0
  O  O8  1  0.087  0.488  0.235  1.0
  O  O9  1  0.587  0.988  0.765  1.0
  O  O10  1  0.950  0.012  0.261  1.0
  O  O11  1  0.451  0.512  0.739  1.0
  O  O12  1  0.235  0.215  0.964  1.0
  O  O13  1  0.238  0.784  0.963  1.0
  O  O14  1  0.738  0.284  0.037  1.0
  O  O15  1  0.735  0.715  0.036  1.0
  O  O16  1  0.812  0.710  0.541  1.0
  O  O17  1  0.814  0.291  0.538  1.0
  O  O18  1  0.314  0.791  0.462  1.0
  O  O19  1  0.312  0.210  0.459  1.0
[/CIF]
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