The compound described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. La(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.529
_cell_length_b   5.479
_cell_length_c   7.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.042
_symmetry_Int_Tables_number   1
_cell_volume   233.278
_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  0.792  0.015  0.500  1.0
  Ca  Ca1  1  0.208  0.515  1.000  1.0
  La  La2  1  0.718  0.030  0.000  1.0
  La  La3  1  0.282  0.530  0.500  1.0
  Mn  Mn4  1  0.750  0.523  0.251  1.0
  Mn  Mn5  1  0.750  0.523  0.749  1.0
  Mn  Mn6  1  0.250  0.023  0.249  1.0
  Mn  Mn7  1  0.250  0.023  0.751  1.0
  O  O8  1  0.967  0.241  0.214  1.0
  O  O9  1  0.967  0.241  0.786  1.0
  O  O10  1  0.033  0.741  0.286  1.0
  O  O11  1  0.033  0.741  0.714  1.0
  O  O12  1  0.537  0.809  0.709  1.0
  O  O13  1  0.537  0.809  0.291  1.0
  O  O14  1  0.463  0.309  0.791  1.0
  O  O15  1  0.463  0.309  0.209  1.0
  O  O16  1  0.232  0.091  0.500  1.0
  O  O17  1  0.768  0.591  0.000  1.0
  O  O18  1  0.265  0.944  1.000  1.0
  O  O19  1  0.735  0.444  0.500  1.0
[/CIF]
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The compound described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. La(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.529
_cell_length_b   5.479
_cell_length_c   7.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.042
_symmetry_Int_Tables_number   1
_cell_volume   233.278
_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  0.792  0.015  0.500  1.0
  Ca  Ca1  1  0.208  0.515  1.000  1.0
  La  La2  1  0.718  0.030  0.000  1.0
  La  La3  1  0.282  0.530  0.500  1.0
  Mn  Mn4  1  0.750  0.523  0.251  1.0
  Mn  Mn5  1  0.750  0.523  0.749  1.0
  Mn  Mn6  1  0.250  0.023  0.249  1.0
  Mn  Mn7  1  0.250  0.023  0.751  1.0
  O  O8  1  0.967  0.241  0.214  1.0
  O  O9  1  0.967  0.241  0.786  1.0
  O  O10  1  0.033  0.741  0.286  1.0
  O  O11  1  0.033  0.741  0.714  1.0
  O  O12  1  0.537  0.809  0.709  1.0
  O  O13  1  0.537  0.809  0.291  1.0
  O  O14  1  0.463  0.309  0.791  1.0
  O  O15  1  0.463  0.309  0.209  1.0
  O  O16  1  0.232  0.091  0.500  1.0
  O  O17  1  0.768  0.591  0.000  1.0
  O  O18  1  0.265  0.944  1.000  1.0
  O  O19  1  0.735  0.444  0.500  1.0
[/CIF]
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