The structure described by CaLaFeSnO6 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Sn(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 SnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one La(1), one Fe(1), and one Sn(1) atom to form distorted corner-sharing OCaLaFeSn tetrahedra. 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 Sn(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 Sn(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), one La(1), one Fe(1), and one Sn(1) atom to form distorted corner-sharing OCaLaFeSn tetrahedra. 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 Sn(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 Sn(1) atom. is represented by the CIF card [CIF]
data_CaLaFeSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.593
_cell_length_b   7.978
_cell_length_c   5.725
_cell_angle_alpha   90.003
_cell_angle_beta   90.004
_cell_angle_gamma   89.778
_symmetry_Int_Tables_number   1
_cell_volume   255.429
_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  0.514  0.250  0.550  1.0
  Ca  Ca1  1  0.014  0.751  0.950  1.0
  La  La2  1  0.989  0.250  0.044  1.0
  La  La3  1  0.489  0.750  0.456  1.0
  Fe  Fe4  1  0.499  0.501  0.999  1.0
  Fe  Fe5  1  0.999  0.001  0.501  1.0
  Sn  Sn6  1  1.000  0.499  0.501  1.0
  Sn  Sn7  1  0.500  0.999  0.999  1.0
  O  O8  1  0.598  0.747  0.030  1.0
  O  O9  1  0.098  0.247  0.470  1.0
  O  O10  1  0.200  0.949  0.207  1.0
  O  O11  1  0.700  0.449  0.293  1.0
  O  O12  1  0.204  0.551  0.202  1.0
  O  O13  1  0.705  0.050  0.298  1.0
  O  O14  1  0.909  0.753  0.532  1.0
  O  O15  1  0.409  0.253  0.968  1.0
  O  O16  1  0.296  0.550  0.711  1.0
  O  O17  1  0.796  0.050  0.789  1.0
  O  O18  1  0.290  0.950  0.706  1.0
  O  O19  1  0.790  0.450  0.794  1.0
[/CIF]
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The structure described by CaLaFeSnO6 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Sn(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 SnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one La(1), one Fe(1), and one Sn(1) atom to form distorted corner-sharing OCaLaFeSn tetrahedra. 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 Sn(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 Sn(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), one La(1), one Fe(1), and one Sn(1) atom to form distorted corner-sharing OCaLaFeSn tetrahedra. 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 Sn(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 Sn(1) atom. is represented by the CIF card [CIF]
data_CaLaFeSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.593
_cell_length_b   7.978
_cell_length_c   5.725
_cell_angle_alpha   90.003
_cell_angle_beta   90.004
_cell_angle_gamma   89.778
_symmetry_Int_Tables_number   1
_cell_volume   255.429
_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  0.514  0.250  0.550  1.0
  Ca  Ca1  1  0.014  0.751  0.950  1.0
  La  La2  1  0.989  0.250  0.044  1.0
  La  La3  1  0.489  0.750  0.456  1.0
  Fe  Fe4  1  0.499  0.501  0.999  1.0
  Fe  Fe5  1  0.999  0.001  0.501  1.0
  Sn  Sn6  1  1.000  0.499  0.501  1.0
  Sn  Sn7  1  0.500  0.999  0.999  1.0
  O  O8  1  0.598  0.747  0.030  1.0
  O  O9  1  0.098  0.247  0.470  1.0
  O  O10  1  0.200  0.949  0.207  1.0
  O  O11  1  0.700  0.449  0.293  1.0
  O  O12  1  0.204  0.551  0.202  1.0
  O  O13  1  0.705  0.050  0.298  1.0
  O  O14  1  0.909  0.753  0.532  1.0
  O  O15  1  0.409  0.253  0.968  1.0
  O  O16  1  0.296  0.550  0.711  1.0
  O  O17  1  0.796  0.050  0.789  1.0
  O  O18  1  0.290  0.950  0.706  1.0
  O  O19  1  0.790  0.450  0.794  1.0
[/CIF]
.