The crystal structure described by CaLaFeSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one La(2), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(2), and one Sb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(2), and one Sb(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(1), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(2), and one Sb(2) atom. In the seventh O site, O(7) is bonded to one Ca(2), one La(2), one Fe(2), and one Sb(1) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the eighth O site, O(8) is bonded to one Ca(1), one La(1), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(1), and one Sb(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(2), and one Sb(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(1), and one Sb(1) atom. is represented by the CIF card [CIF]
data_CaLaFeSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   7.986
_cell_length_c   5.686
_cell_angle_alpha   90.404
_cell_angle_beta   88.199
_cell_angle_gamma   89.504
_symmetry_Int_Tables_number   1
_cell_volume   251.543
_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  0.511  0.253  0.553  1.0
  Ca  Ca1  1  0.020  0.749  0.948  1.0
  La  La2  1  0.982  0.249  0.045  1.0
  La  La3  1  0.495  0.749  0.455  1.0
  Fe  Fe4  1  0.499  0.501  0.000  1.0
  Fe  Fe5  1  0.998  1.000  0.499  1.0
  Sb  Sb6  1  0.002  0.498  0.502  1.0
  Sb  Sb7  1  0.497  0.999  0.998  1.0
  O  O8  1  0.600  0.761  0.029  1.0
  O  O9  1  0.098  0.260  0.473  1.0
  O  O10  1  0.204  0.952  0.201  1.0
  O  O11  1  0.716  0.452  0.309  1.0
  O  O12  1  0.199  0.549  0.208  1.0
  O  O13  1  0.687  0.056  0.280  1.0
  O  O14  1  0.913  0.739  0.533  1.0
  O  O15  1  0.406  0.240  0.965  1.0
  O  O16  1  0.285  0.545  0.697  1.0
  O  O17  1  0.786  0.047  0.790  1.0
  O  O18  1  0.301  0.945  0.722  1.0
  O  O19  1  0.799  0.453  0.791  1.0
[/CIF]
.
The crystal structure described by CaLaFeSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-33°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one La(2), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(2), and one Sb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(2), and one Sb(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(1), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(2), and one Sb(2) atom. In the seventh O site, O(7) is bonded to one Ca(2), one La(2), one Fe(2), and one Sb(1) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the eighth O site, O(8) is bonded to one Ca(1), one La(1), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(1), and one Sb(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(2), and one Sb(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(1), and one Sb(1) atom. is represented by the CIF card [CIF]
data_CaLaFeSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   7.986
_cell_length_c   5.686
_cell_angle_alpha   90.404
_cell_angle_beta   88.199
_cell_angle_gamma   89.504
_symmetry_Int_Tables_number   1
_cell_volume   251.543
_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  0.511  0.253  0.553  1.0
  Ca  Ca1  1  0.020  0.749  0.948  1.0
  La  La2  1  0.982  0.249  0.045  1.0
  La  La3  1  0.495  0.749  0.455  1.0
  Fe  Fe4  1  0.499  0.501  0.000  1.0
  Fe  Fe5  1  0.998  1.000  0.499  1.0
  Sb  Sb6  1  0.002  0.498  0.502  1.0
  Sb  Sb7  1  0.497  0.999  0.998  1.0
  O  O8  1  0.600  0.761  0.029  1.0
  O  O9  1  0.098  0.260  0.473  1.0
  O  O10  1  0.204  0.952  0.201  1.0
  O  O11  1  0.716  0.452  0.309  1.0
  O  O12  1  0.199  0.549  0.208  1.0
  O  O13  1  0.687  0.056  0.280  1.0
  O  O14  1  0.913  0.739  0.533  1.0
  O  O15  1  0.406  0.240  0.965  1.0
  O  O16  1  0.285  0.545  0.697  1.0
  O  O17  1  0.786  0.047  0.790  1.0
  O  O18  1  0.301  0.945  0.722  1.0
  O  O19  1  0.799  0.453  0.791  1.0
[/CIF]
.