The material structure described by CaLaFeSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(15), one O(17), one O(19), one O(21), one O(23), one O(3), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(18), one O(20), one O(22), one O(24), one O(4), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(17), one O(20), one O(21), one O(24), and one O(6) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(13), one O(18), one O(19), one O(2), one O(22), one O(23), one O(5), and one O(9) atom. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(15), one O(20), one O(24), one O(4), one O(6), and one O(7) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(19), one O(23), one O(3), one O(5), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(17), one O(21), one O(5), one O(7), and one O(9) atom. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(18), one O(2), one O(22), one O(6), and one O(8) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(21), one O(3), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the second Fe site, Fe(2) is bonded to one O(1), one O(16), one O(18), one O(24), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(19), one O(22), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(15), one O(17), one O(2), one O(23), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and corners with two equivalent Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(13), one O(18), one O(23), one O(4), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the second Sb site, Sb(2) is bonded to one O(14), one O(17), one O(24), one O(3), one O(8), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. In the third Sb site, Sb(3) is bonded to one O(12), one O(15), one O(19), one O(2), one O(21), and one O(6) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. In the fourth Sb site, Sb(4) is bonded to one O(1), one O(11), one O(16), one O(20), one O(22), and one O(5) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(3), one La(3), one Fe(2), and one Sb(4) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the second O site, O(2) is bonded to one Ca(4), one La(4), one Fe(4), and one Sb(3) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one La(2), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one La(1), one Fe(3), and one Sb(1) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(4), one La(2), one La(3), one Fe(1), and one Sb(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(3), one La(1), one La(4), one Fe(3), and one Sb(3) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Fe(2), and one Sb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), one La(4), one Fe(4), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(4), one La(2), one La(3), one Fe(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(3), one La(1), one La(4), one Fe(4), and one Sb(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Fe(3), and one Sb(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), one La(4), one Fe(1), and one Sb(3) atom. In the thirteenth O site, O(13) is bonded to one Ca(4), one La(3), one Fe(3), and one Sb(1) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(3), one La(4), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(1), one La(1), one Fe(4), and one Sb(3) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the sixteenth O site, O(16) is bonded to one Ca(2), one La(2), one Fe(2), and one Sb(4) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(3), one Fe(4), and one Sb(2) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Fe(2), and one Sb(1) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one La(2), one Fe(3), and one Sb(3) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Fe(1), and one Sb(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(3), one Fe(1), and one Sb(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Fe(3), and one Sb(4) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one La(2), one Fe(4), and one Sb(1) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Fe(2), and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.617
_cell_length_b   5.728
_cell_length_c   8.102
_cell_angle_alpha   89.893
_cell_angle_beta   89.582
_cell_angle_gamma   90.689
_symmetry_Int_Tables_number   1
_cell_volume   260.665
_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  0.482  0.447  0.748  1.0
  Ca  Ca1  1  0.987  0.053  0.247  1.0
  Fe  Fe2  1  0.001  0.500  0.999  1.0
  Fe  Fe3  1  0.501  0.000  0.499  1.0
  La  La4  1  0.010  0.952  0.753  1.0
  La  La5  1  0.516  0.548  0.252  1.0
  O  O6  1  0.396  0.969  0.238  1.0
  O  O7  1  0.895  0.532  0.738  1.0
  O  O8  1  0.786  0.807  0.051  1.0
  O  O9  1  0.290  0.698  0.552  1.0
  O  O10  1  0.810  0.784  0.442  1.0
  O  O11  1  0.305  0.711  0.945  1.0
  O  O12  1  0.099  0.462  0.262  1.0
  O  O13  1  0.596  0.037  0.762  1.0
  O  O14  1  0.715  0.296  0.449  1.0
  O  O15  1  0.216  0.199  0.950  1.0
  O  O16  1  0.699  0.289  0.054  1.0
  O  O17  1  0.196  0.215  0.557  1.0
  Sb  Sb18  1  0.001  0.498  0.501  1.0
  Sb  Sb19  1  0.500  0.002  0.001  1.0
[/CIF]
.
The material structure described by CaLaFeSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(15), one O(17), one O(19), one O(21), one O(23), one O(3), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(18), one O(20), one O(22), one O(24), one O(4), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(17), one O(20), one O(21), one O(24), and one O(6) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(13), one O(18), one O(19), one O(2), one O(22), one O(23), one O(5), and one O(9) atom. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(15), one O(20), one O(24), one O(4), one O(6), and one O(7) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(19), one O(23), one O(3), one O(5), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(17), one O(21), one O(5), one O(7), and one O(9) atom. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(18), one O(2), one O(22), one O(6), and one O(8) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(21), one O(3), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the second Fe site, Fe(2) is bonded to one O(1), one O(16), one O(18), one O(24), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(19), one O(22), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, and corners with two equivalent Sb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(15), one O(17), one O(2), one O(23), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, and corners with two equivalent Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(13), one O(18), one O(23), one O(4), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the second Sb site, Sb(2) is bonded to one O(14), one O(17), one O(24), one O(3), one O(8), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. In the third Sb site, Sb(3) is bonded to one O(12), one O(15), one O(19), one O(2), one O(21), and one O(6) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. In the fourth Sb site, Sb(4) is bonded to one O(1), one O(11), one O(16), one O(20), one O(22), and one O(5) atom to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(3), one La(3), one Fe(2), and one Sb(4) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the second O site, O(2) is bonded to one Ca(4), one La(4), one Fe(4), and one Sb(3) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one La(2), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one La(1), one Fe(3), and one Sb(1) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(4), one La(2), one La(3), one Fe(1), and one Sb(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(3), one La(1), one La(4), one Fe(3), and one Sb(3) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Fe(2), and one Sb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), one La(4), one Fe(4), and one Sb(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(4), one La(2), one La(3), one Fe(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(3), one La(1), one La(4), one Fe(4), and one Sb(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Fe(3), and one Sb(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), one La(4), one Fe(1), and one Sb(3) atom. In the thirteenth O site, O(13) is bonded to one Ca(4), one La(3), one Fe(3), and one Sb(1) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(3), one La(4), one Fe(1), and one Sb(2) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(1), one La(1), one Fe(4), and one Sb(3) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the sixteenth O site, O(16) is bonded to one Ca(2), one La(2), one Fe(2), and one Sb(4) atom to form distorted corner-sharing OCaLaFeSb tetrahedra. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(3), one Fe(4), and one Sb(2) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Fe(2), and one Sb(1) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one La(2), one Fe(3), and one Sb(3) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Fe(1), and one Sb(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(3), one Fe(1), and one Sb(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Fe(3), and one Sb(4) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one La(2), one Fe(4), and one Sb(1) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Fe(2), and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.617
_cell_length_b   5.728
_cell_length_c   8.102
_cell_angle_alpha   89.893
_cell_angle_beta   89.582
_cell_angle_gamma   90.689
_symmetry_Int_Tables_number   1
_cell_volume   260.665
_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  0.482  0.447  0.748  1.0
  Ca  Ca1  1  0.987  0.053  0.247  1.0
  Fe  Fe2  1  0.001  0.500  0.999  1.0
  Fe  Fe3  1  0.501  0.000  0.499  1.0
  La  La4  1  0.010  0.952  0.753  1.0
  La  La5  1  0.516  0.548  0.252  1.0
  O  O6  1  0.396  0.969  0.238  1.0
  O  O7  1  0.895  0.532  0.738  1.0
  O  O8  1  0.786  0.807  0.051  1.0
  O  O9  1  0.290  0.698  0.552  1.0
  O  O10  1  0.810  0.784  0.442  1.0
  O  O11  1  0.305  0.711  0.945  1.0
  O  O12  1  0.099  0.462  0.262  1.0
  O  O13  1  0.596  0.037  0.762  1.0
  O  O14  1  0.715  0.296  0.449  1.0
  O  O15  1  0.216  0.199  0.950  1.0
  O  O16  1  0.699  0.289  0.054  1.0
  O  O17  1  0.196  0.215  0.557  1.0
  Sb  Sb18  1  0.001  0.498  0.501  1.0
  Sb  Sb19  1  0.500  0.002  0.001  1.0
[/CIF]
.