The material structure described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Ca(1) is bonded in a 5-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. La(1) is bonded in a 12-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), three equivalent O(1), and four equivalent O(4) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to three equivalent La(1) and two equivalent Mn(1) atoms. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), and two equivalent Mn(1) atoms. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   7.674
_cell_length_c   11.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.940
_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  0.260  0.000  0.118  1.0
  Ca  Ca1  1  0.240  0.500  0.618  1.0
  Ca  Ca2  1  0.760  0.500  0.382  1.0
  Ca  Ca3  1  0.740  0.000  0.882  1.0
  La  La4  1  0.241  0.500  0.128  1.0
  La  La5  1  0.259  0.000  0.628  1.0
  La  La6  1  0.759  0.500  0.872  1.0
  La  La7  1  0.741  0.000  0.372  1.0
  Mn  Mn8  1  0.755  0.747  0.625  1.0
  Mn  Mn9  1  0.745  0.753  0.125  1.0
  Mn  Mn10  1  0.755  0.253  0.625  1.0
  Mn  Mn11  1  0.745  0.247  0.125  1.0
  Mn  Mn12  1  0.245  0.747  0.375  1.0
  Mn  Mn13  1  0.255  0.247  0.875  1.0
  Mn  Mn14  1  0.255  0.753  0.875  1.0
  Mn  Mn15  1  0.245  0.253  0.375  1.0
  O  O16  1  0.675  0.500  0.114  1.0
  O  O17  1  0.825  0.000  0.614  1.0
  O  O18  1  0.832  0.000  0.133  1.0
  O  O19  1  0.668  0.500  0.633  1.0
  O  O20  1  0.332  0.500  0.367  1.0
  O  O21  1  0.168  0.000  0.867  1.0
  O  O22  1  0.175  0.000  0.386  1.0
  O  O23  1  0.325  0.500  0.886  1.0
  O  O24  1  0.000  0.712  0.000  1.0
  O  O25  1  0.500  0.788  0.500  1.0
  O  O26  1  0.500  0.212  0.500  1.0
  O  O27  1  0.000  0.288  0.000  1.0
  O  O28  1  0.517  0.793  0.754  1.0
  O  O29  1  0.983  0.707  0.254  1.0
  O  O30  1  0.983  0.293  0.254  1.0
  O  O31  1  0.517  0.207  0.754  1.0
  O  O32  1  0.500  0.204  0.000  1.0
  O  O33  1  0.000  0.296  0.500  1.0
  O  O34  1  0.000  0.704  0.500  1.0
  O  O35  1  0.500  0.796  0.000  1.0
  O  O36  1  0.483  0.207  0.246  1.0
  O  O37  1  0.017  0.293  0.746  1.0
  O  O38  1  0.017  0.707  0.746  1.0
  O  O39  1  0.483  0.793  0.246  1.0
[/CIF]
.
The material structure described by CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Ca(1) is bonded in a 5-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. La(1) is bonded in a 12-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), three equivalent O(1), and four equivalent O(4) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 18-29°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to three equivalent La(1) and two equivalent Mn(1) atoms. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), and two equivalent Mn(1) atoms. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaLaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   7.674
_cell_length_c   11.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.940
_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  0.260  0.000  0.118  1.0
  Ca  Ca1  1  0.240  0.500  0.618  1.0
  Ca  Ca2  1  0.760  0.500  0.382  1.0
  Ca  Ca3  1  0.740  0.000  0.882  1.0
  La  La4  1  0.241  0.500  0.128  1.0
  La  La5  1  0.259  0.000  0.628  1.0
  La  La6  1  0.759  0.500  0.872  1.0
  La  La7  1  0.741  0.000  0.372  1.0
  Mn  Mn8  1  0.755  0.747  0.625  1.0
  Mn  Mn9  1  0.745  0.753  0.125  1.0
  Mn  Mn10  1  0.755  0.253  0.625  1.0
  Mn  Mn11  1  0.745  0.247  0.125  1.0
  Mn  Mn12  1  0.245  0.747  0.375  1.0
  Mn  Mn13  1  0.255  0.247  0.875  1.0
  Mn  Mn14  1  0.255  0.753  0.875  1.0
  Mn  Mn15  1  0.245  0.253  0.375  1.0
  O  O16  1  0.675  0.500  0.114  1.0
  O  O17  1  0.825  0.000  0.614  1.0
  O  O18  1  0.832  0.000  0.133  1.0
  O  O19  1  0.668  0.500  0.633  1.0
  O  O20  1  0.332  0.500  0.367  1.0
  O  O21  1  0.168  0.000  0.867  1.0
  O  O22  1  0.175  0.000  0.386  1.0
  O  O23  1  0.325  0.500  0.886  1.0
  O  O24  1  0.000  0.712  0.000  1.0
  O  O25  1  0.500  0.788  0.500  1.0
  O  O26  1  0.500  0.212  0.500  1.0
  O  O27  1  0.000  0.288  0.000  1.0
  O  O28  1  0.517  0.793  0.754  1.0
  O  O29  1  0.983  0.707  0.254  1.0
  O  O30  1  0.983  0.293  0.254  1.0
  O  O31  1  0.517  0.207  0.754  1.0
  O  O32  1  0.500  0.204  0.000  1.0
  O  O33  1  0.000  0.296  0.500  1.0
  O  O34  1  0.000  0.704  0.500  1.0
  O  O35  1  0.500  0.796  0.000  1.0
  O  O36  1  0.483  0.207  0.246  1.0
  O  O37  1  0.017  0.293  0.746  1.0
  O  O38  1  0.017  0.707  0.746  1.0
  O  O39  1  0.483  0.793  0.246  1.0
[/CIF]
.