The material structure described by CaLaNbMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Nb(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 NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. 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 MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are six 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), one Nb(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one La(1), one Nb(1), and one Mn(1) atom to form distorted corner-sharing OCaLaMnNb tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Nb(1), and one Mn(1) atom to form distorted corner-sharing OCaLaMnNb tetrahedra. is represented by the CIF file [CIF]
data_CaLaMnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.825
_cell_length_c   8.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.145
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.848
_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  0.512  0.447  0.248  1.0
  Ca  Ca1  1  0.012  0.053  0.748  1.0
  La  La2  1  0.488  0.551  0.753  1.0
  La  La3  1  0.988  0.949  0.253  1.0
  Mn  Mn4  1  0.999  0.498  0.500  1.0
  Mn  Mn5  1  0.499  0.002  1.000  1.0
  Nb  Nb6  1  1.000  0.497  0.002  1.0
  Nb  Nb7  1  0.500  0.003  0.502  1.0
  O  O8  1  0.791  0.192  0.450  1.0
  O  O9  1  0.291  0.308  0.950  1.0
  O  O10  1  0.209  0.813  0.550  1.0
  O  O11  1  0.709  0.687  0.050  1.0
  O  O12  1  0.684  0.714  0.442  1.0
  O  O13  1  0.184  0.786  0.942  1.0
  O  O14  1  0.313  0.290  0.557  1.0
  O  O15  1  0.813  0.210  0.057  1.0
  O  O16  1  0.399  0.042  0.261  1.0
  O  O17  1  0.899  0.459  0.761  1.0
  O  O18  1  0.605  0.963  0.739  1.0
  O  O19  1  0.105  0.537  0.239  1.0
[/CIF]
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The material structure described by CaLaNbMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Nb(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 NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. 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 MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are six 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), one Nb(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one La(1), one Nb(1), and one Mn(1) atom to form distorted corner-sharing OCaLaMnNb tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Nb(1), and one Mn(1) atom to form distorted corner-sharing OCaLaMnNb tetrahedra. is represented by the CIF file [CIF]
data_CaLaMnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.825
_cell_length_c   8.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.145
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.848
_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  0.512  0.447  0.248  1.0
  Ca  Ca1  1  0.012  0.053  0.748  1.0
  La  La2  1  0.488  0.551  0.753  1.0
  La  La3  1  0.988  0.949  0.253  1.0
  Mn  Mn4  1  0.999  0.498  0.500  1.0
  Mn  Mn5  1  0.499  0.002  1.000  1.0
  Nb  Nb6  1  1.000  0.497  0.002  1.0
  Nb  Nb7  1  0.500  0.003  0.502  1.0
  O  O8  1  0.791  0.192  0.450  1.0
  O  O9  1  0.291  0.308  0.950  1.0
  O  O10  1  0.209  0.813  0.550  1.0
  O  O11  1  0.709  0.687  0.050  1.0
  O  O12  1  0.684  0.714  0.442  1.0
  O  O13  1  0.184  0.786  0.942  1.0
  O  O14  1  0.313  0.290  0.557  1.0
  O  O15  1  0.813  0.210  0.057  1.0
  O  O16  1  0.399  0.042  0.261  1.0
  O  O17  1  0.899  0.459  0.761  1.0
  O  O18  1  0.605  0.963  0.739  1.0
  O  O19  1  0.105  0.537  0.239  1.0
[/CIF]
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