The material structure described by CaFeBiO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Ca(1)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-33°. Fe(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Bi(1)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-53°. Bi(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted BiO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Bi(1)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 29-33°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Fe(1), and one Bi(1) atom to form OCaFe2Bi trigonal pyramids that share corners with two equivalent O(4)Ca2Bi2 trigonal pyramids,  an edgeedge with one O(4)Ca2Bi2 trigonal pyramid, and  an edgeedge with one O(1)CaFe2Bi trigonal pyramid. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Fe(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent O(1)CaFe2Bi trigonal pyramids,  an edgeedge with one O(1)CaFe2Bi trigonal pyramid, and edges with two equivalent O(4)Ca2Bi2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_CaFeBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   8.846
_cell_length_c   10.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.223
_symmetry_Int_Tables_number   1
_cell_volume   511.102
_cell_formula_units_Z   4
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  0.647  0.179  0.903  1.0
  Ca  Ca1  1  0.353  0.821  0.097  1.0
  Ca  Ca2  1  0.853  0.321  0.403  1.0
  Ca  Ca3  1  0.147  0.679  0.597  1.0
  Fe  Fe4  1  0.826  0.940  0.618  1.0
  Fe  Fe5  1  0.174  0.060  0.382  1.0
  Fe  Fe6  1  0.674  0.560  0.118  1.0
  Fe  Fe7  1  0.326  0.440  0.882  1.0
  Bi  Bi8  1  0.142  0.157  0.099  1.0
  Bi  Bi9  1  0.858  0.843  0.901  1.0
  Bi  Bi10  1  0.642  0.657  0.401  1.0
  Bi  Bi11  1  0.358  0.343  0.599  1.0
  O  O12  1  0.494  0.346  0.046  1.0
  O  O13  1  0.040  0.315  0.979  1.0
  O  O14  1  0.519  0.684  0.220  1.0
  O  O15  1  0.729  0.512  0.545  1.0
  O  O16  1  0.798  0.523  0.280  1.0
  O  O17  1  0.298  0.023  0.220  1.0
  O  O18  1  0.540  0.815  0.521  1.0
  O  O19  1  0.460  0.185  0.479  1.0
  O  O20  1  0.271  0.488  0.455  1.0
  O  O21  1  0.006  0.154  0.546  1.0
  O  O22  1  0.202  0.477  0.720  1.0
  O  O23  1  0.506  0.654  0.954  1.0
  O  O24  1  0.994  0.846  0.454  1.0
  O  O25  1  0.702  0.977  0.780  1.0
  O  O26  1  0.771  0.988  0.045  1.0
  O  O27  1  0.229  0.012  0.955  1.0
  O  O28  1  0.481  0.316  0.780  1.0
  O  O29  1  0.960  0.685  0.021  1.0
  O  O30  1  0.981  0.816  0.720  1.0
  O  O31  1  0.019  0.184  0.280  1.0
[/CIF]
.
The material structure described by CaFeBiO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Ca(1)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-33°. Fe(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Bi(1)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-53°. Bi(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted BiO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Bi(1)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 29-33°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Fe(1), and one Bi(1) atom to form OCaFe2Bi trigonal pyramids that share corners with two equivalent O(4)Ca2Bi2 trigonal pyramids,  an edgeedge with one O(4)Ca2Bi2 trigonal pyramid, and  an edgeedge with one O(1)CaFe2Bi trigonal pyramid. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Fe(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent O(1)CaFe2Bi trigonal pyramids,  an edgeedge with one O(1)CaFe2Bi trigonal pyramid, and edges with two equivalent O(4)Ca2Bi2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_CaFeBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   8.846
_cell_length_c   10.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.223
_symmetry_Int_Tables_number   1
_cell_volume   511.102
_cell_formula_units_Z   4
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  0.647  0.179  0.903  1.0
  Ca  Ca1  1  0.353  0.821  0.097  1.0
  Ca  Ca2  1  0.853  0.321  0.403  1.0
  Ca  Ca3  1  0.147  0.679  0.597  1.0
  Fe  Fe4  1  0.826  0.940  0.618  1.0
  Fe  Fe5  1  0.174  0.060  0.382  1.0
  Fe  Fe6  1  0.674  0.560  0.118  1.0
  Fe  Fe7  1  0.326  0.440  0.882  1.0
  Bi  Bi8  1  0.142  0.157  0.099  1.0
  Bi  Bi9  1  0.858  0.843  0.901  1.0
  Bi  Bi10  1  0.642  0.657  0.401  1.0
  Bi  Bi11  1  0.358  0.343  0.599  1.0
  O  O12  1  0.494  0.346  0.046  1.0
  O  O13  1  0.040  0.315  0.979  1.0
  O  O14  1  0.519  0.684  0.220  1.0
  O  O15  1  0.729  0.512  0.545  1.0
  O  O16  1  0.798  0.523  0.280  1.0
  O  O17  1  0.298  0.023  0.220  1.0
  O  O18  1  0.540  0.815  0.521  1.0
  O  O19  1  0.460  0.185  0.479  1.0
  O  O20  1  0.271  0.488  0.455  1.0
  O  O21  1  0.006  0.154  0.546  1.0
  O  O22  1  0.202  0.477  0.720  1.0
  O  O23  1  0.506  0.654  0.954  1.0
  O  O24  1  0.994  0.846  0.454  1.0
  O  O25  1  0.702  0.977  0.780  1.0
  O  O26  1  0.771  0.988  0.045  1.0
  O  O27  1  0.229  0.012  0.955  1.0
  O  O28  1  0.481  0.316  0.780  1.0
  O  O29  1  0.960  0.685  0.021  1.0
  O  O30  1  0.981  0.816  0.720  1.0
  O  O31  1  0.019  0.184  0.280  1.0
[/CIF]
.