The structure described by CaLaMoFeO6 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(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) 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. Mo(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 MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. Fe(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 FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Mo(1), and one Fe(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 Mo(1), and one Fe(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 Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Ca(1), one La(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mo(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.696
_cell_length_b   5.605
_cell_length_c   9.633
_cell_angle_alpha   55.188
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.525
_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  0.797  0.765  0.749  1.0
  Ca  Ca1  1  0.203  0.765  0.249  1.0
  La  La2  1  0.290  0.236  0.752  1.0
  La  La3  1  0.710  0.236  0.252  1.0
  Fe  Fe4  1  0.750  1.000  1.000  1.0
  Fe  Fe5  1  0.250  1.000  0.500  1.0
  Mo  Mo6  1  0.751  0.499  0.501  1.0
  Mo  Mo7  1  0.249  0.499  0.001  1.0
  O  O8  1  0.273  0.344  0.250  1.0
  O  O9  1  0.463  0.146  0.052  1.0
  O  O10  1  0.460  0.752  0.453  1.0
  O  O11  1  0.540  0.752  0.953  1.0
  O  O12  1  0.537  0.146  0.552  1.0
  O  O13  1  0.727  0.344  0.750  1.0
  O  O14  1  0.778  0.665  0.249  1.0
  O  O15  1  0.967  0.848  0.449  1.0
  O  O16  1  0.962  0.246  0.045  1.0
  O  O17  1  0.038  0.246  0.545  1.0
  O  O18  1  0.033  0.848  0.949  1.0
  O  O19  1  0.222  0.665  0.749  1.0
[/CIF]
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The structure described by CaLaMoFeO6 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(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) 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. Mo(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 MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. Fe(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 FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Mo(1), and one Fe(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 Mo(1), and one Fe(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 Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Ca(1), one La(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mo(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.696
_cell_length_b   5.605
_cell_length_c   9.633
_cell_angle_alpha   55.188
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.525
_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  0.797  0.765  0.749  1.0
  Ca  Ca1  1  0.203  0.765  0.249  1.0
  La  La2  1  0.290  0.236  0.752  1.0
  La  La3  1  0.710  0.236  0.252  1.0
  Fe  Fe4  1  0.750  1.000  1.000  1.0
  Fe  Fe5  1  0.250  1.000  0.500  1.0
  Mo  Mo6  1  0.751  0.499  0.501  1.0
  Mo  Mo7  1  0.249  0.499  0.001  1.0
  O  O8  1  0.273  0.344  0.250  1.0
  O  O9  1  0.463  0.146  0.052  1.0
  O  O10  1  0.460  0.752  0.453  1.0
  O  O11  1  0.540  0.752  0.953  1.0
  O  O12  1  0.537  0.146  0.552  1.0
  O  O13  1  0.727  0.344  0.750  1.0
  O  O14  1  0.778  0.665  0.249  1.0
  O  O15  1  0.967  0.848  0.449  1.0
  O  O16  1  0.962  0.246  0.045  1.0
  O  O17  1  0.038  0.246  0.545  1.0
  O  O18  1  0.033  0.848  0.949  1.0
  O  O19  1  0.222  0.665  0.749  1.0
[/CIF]
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