The crystal structure described by CaLaTaFeO6 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. Ta(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 TaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. 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 Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one La(1), one Ta(1), and one Fe(1) atom to form distorted corner-sharing OCaLaTaFe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ta(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 Ta(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), one La(1), one Ta(1), and one Fe(1) atom to form distorted corner-sharing OCaLaTaFe tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ta(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 Ta(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaTaFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   5.826
_cell_length_c   7.892
_cell_angle_alpha   89.999
_cell_angle_beta   89.168
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   258.408
_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  0.485  0.443  0.748  1.0
  Ca  Ca1  1  0.985  0.057  0.248  1.0
  Fe  Fe2  1  1.000  0.500  1.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  La  La4  1  0.014  0.946  0.752  1.0
  La  La5  1  0.514  0.554  0.252  1.0
  O  O6  1  0.397  0.970  0.245  1.0
  O  O7  1  0.897  0.530  0.745  1.0
  O  O8  1  0.789  0.815  0.049  1.0
  O  O9  1  0.289  0.685  0.549  1.0
  O  O10  1  0.816  0.784  0.447  1.0
  O  O11  1  0.316  0.716  0.947  1.0
  O  O12  1  0.098  0.465  0.255  1.0
  O  O13  1  0.598  0.035  0.755  1.0
  O  O14  1  0.713  0.308  0.450  1.0
  O  O15  1  0.213  0.192  0.950  1.0
  O  O16  1  0.688  0.287  0.053  1.0
  O  O17  1  0.188  0.213  0.552  1.0
  Ta  Ta18  1  1.000  0.496  0.501  1.0
  Ta  Ta19  1  0.500  0.004  0.001  1.0
[/CIF]
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The crystal structure described by CaLaTaFeO6 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. Ta(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 TaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. 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 Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one La(1), one Ta(1), and one Fe(1) atom to form distorted corner-sharing OCaLaTaFe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ta(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 Ta(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), one La(1), one Ta(1), and one Fe(1) atom to form distorted corner-sharing OCaLaTaFe tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ta(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 Ta(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaTaFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   5.826
_cell_length_c   7.892
_cell_angle_alpha   89.999
_cell_angle_beta   89.168
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   258.408
_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  0.485  0.443  0.748  1.0
  Ca  Ca1  1  0.985  0.057  0.248  1.0
  Fe  Fe2  1  1.000  0.500  1.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  La  La4  1  0.014  0.946  0.752  1.0
  La  La5  1  0.514  0.554  0.252  1.0
  O  O6  1  0.397  0.970  0.245  1.0
  O  O7  1  0.897  0.530  0.745  1.0
  O  O8  1  0.789  0.815  0.049  1.0
  O  O9  1  0.289  0.685  0.549  1.0
  O  O10  1  0.816  0.784  0.447  1.0
  O  O11  1  0.316  0.716  0.947  1.0
  O  O12  1  0.098  0.465  0.255  1.0
  O  O13  1  0.598  0.035  0.755  1.0
  O  O14  1  0.713  0.308  0.450  1.0
  O  O15  1  0.213  0.192  0.950  1.0
  O  O16  1  0.688  0.287  0.053  1.0
  O  O17  1  0.188  0.213  0.552  1.0
  Ta  Ta18  1  1.000  0.496  0.501  1.0
  Ta  Ta19  1  0.500  0.004  0.001  1.0
[/CIF]
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