The material structure described by CaLaFeBiO6 crystallizes in the tetragonal I-4 space group. Ca(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent Ca(1)O8 hexagonal bipyramids, edges with four equivalent La(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-40°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent La(1)O6 octahedra and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-40°. Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ca(1), one La(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Ca(1), one La(1), one Fe(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OCaLaFeBi tetrahedra. is represented by the CIF file [CIF]
data_CaLaFeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.756
_cell_length_b   5.909
_cell_length_c   5.756
_cell_angle_alpha   60.853
_cell_angle_beta   90.000
_cell_angle_gamma   119.147
_symmetry_Int_Tables_number   1
_cell_volume   141.944
_cell_formula_units_Z   1
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  0.250  0.500  0.250  1.0
  La  La1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Bi  Bi3  1  0.750  0.500  0.750  1.0
  O  O4  1  0.766  0.531  0.234  1.0
  O  O5  1  0.234  0.469  0.766  1.0
  O  O6  1  0.864  0.991  0.692  1.0
  O  O7  1  0.127  0.991  0.317  1.0
  O  O8  1  0.317  0.009  0.864  1.0
  O  O9  1  0.692  0.009  0.127  1.0
[/CIF]
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The material structure described by CaLaFeBiO6 crystallizes in the tetragonal I-4 space group. Ca(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent Ca(1)O8 hexagonal bipyramids, edges with four equivalent La(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. La(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-40°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent La(1)O6 octahedra and edges with four equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-40°. Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ca(1), one La(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Ca(1), one La(1), one Fe(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OCaLaFeBi tetrahedra. is represented by the CIF file [CIF]
data_CaLaFeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.756
_cell_length_b   5.909
_cell_length_c   5.756
_cell_angle_alpha   60.853
_cell_angle_beta   90.000
_cell_angle_gamma   119.147
_symmetry_Int_Tables_number   1
_cell_volume   141.944
_cell_formula_units_Z   1
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  0.250  0.500  0.250  1.0
  La  La1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Bi  Bi3  1  0.750  0.500  0.750  1.0
  O  O4  1  0.766  0.531  0.234  1.0
  O  O5  1  0.234  0.469  0.766  1.0
  O  O6  1  0.864  0.991  0.692  1.0
  O  O7  1  0.127  0.991  0.317  1.0
  O  O8  1  0.317  0.009  0.864  1.0
  O  O9  1  0.692  0.009  0.127  1.0
[/CIF]
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