The crystal structure described by CaLaFeCuO6 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. 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. Cu(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 CuO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. 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 Fe(1), and one Cu(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 Fe(1), and one Cu(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 Fe(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Cu(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 Fe(1), and one Cu(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 Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.525
_cell_length_b   7.615
_cell_length_c   5.531
_cell_angle_alpha   89.995
_cell_angle_beta   89.998
_cell_angle_gamma   89.390
_symmetry_Int_Tables_number   1
_cell_volume   232.712
_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  0.509  0.251  0.543  1.0
  Ca  Ca1  1  0.009  0.750  0.957  1.0
  La  La2  1  0.994  0.249  0.031  1.0
  La  La3  1  0.494  0.750  0.469  1.0
  Fe  Fe4  1  0.499  0.500  1.000  1.0
  Fe  Fe5  1  0.999  0.000  0.500  1.0
  Cu  Cu6  1  0.500  1.000  0.001  1.0
  Cu  Cu7  1  0.000  0.500  0.499  1.0
  O  O8  1  0.582  0.755  0.017  1.0
  O  O9  1  0.082  0.255  0.483  1.0
  O  O10  1  0.210  0.958  0.218  1.0
  O  O11  1  0.710  0.458  0.282  1.0
  O  O12  1  0.217  0.542  0.212  1.0
  O  O13  1  0.717  0.042  0.288  1.0
  O  O14  1  0.928  0.745  0.521  1.0
  O  O15  1  0.428  0.245  0.979  1.0
  O  O16  1  0.284  0.537  0.723  1.0
  O  O17  1  0.784  0.037  0.777  1.0
  O  O18  1  0.276  0.963  0.718  1.0
  O  O19  1  0.777  0.463  0.782  1.0
[/CIF]
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The crystal structure described by CaLaFeCuO6 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. 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. Cu(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 CuO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. 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 Fe(1), and one Cu(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 Fe(1), and one Cu(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 Fe(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Cu(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 Fe(1), and one Cu(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 Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeCuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.525
_cell_length_b   7.615
_cell_length_c   5.531
_cell_angle_alpha   89.995
_cell_angle_beta   89.998
_cell_angle_gamma   89.390
_symmetry_Int_Tables_number   1
_cell_volume   232.712
_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  0.509  0.251  0.543  1.0
  Ca  Ca1  1  0.009  0.750  0.957  1.0
  La  La2  1  0.994  0.249  0.031  1.0
  La  La3  1  0.494  0.750  0.469  1.0
  Fe  Fe4  1  0.499  0.500  1.000  1.0
  Fe  Fe5  1  0.999  0.000  0.500  1.0
  Cu  Cu6  1  0.500  1.000  0.001  1.0
  Cu  Cu7  1  0.000  0.500  0.499  1.0
  O  O8  1  0.582  0.755  0.017  1.0
  O  O9  1  0.082  0.255  0.483  1.0
  O  O10  1  0.210  0.958  0.218  1.0
  O  O11  1  0.710  0.458  0.282  1.0
  O  O12  1  0.217  0.542  0.212  1.0
  O  O13  1  0.717  0.042  0.288  1.0
  O  O14  1  0.928  0.745  0.521  1.0
  O  O15  1  0.428  0.245  0.979  1.0
  O  O16  1  0.284  0.537  0.723  1.0
  O  O17  1  0.784  0.037  0.777  1.0
  O  O18  1  0.276  0.963  0.718  1.0
  O  O19  1  0.777  0.463  0.782  1.0
[/CIF]
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