The compound described by CaTiBiO5 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 pentagonal pyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one Ca(1)O6 octahedra, edges with three equivalent Bi(1)O6 pentagonal pyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. Ti(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted TiO5 trigonal bipyramids that share corners with three equivalent Ca(1)O6 octahedra,  a cornercorner with one Bi(1)O6 pentagonal pyramid,  an edgeedge with one Ca(1)O6 octahedra, edges with two equivalent Bi(1)O6 pentagonal pyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-50°. 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 pentagonal pyramids that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with three equivalent Ca(1)O6 octahedra,  an edgeedge with one Bi(1)O6 pentagonal pyramid, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-44°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ti(1), and one Bi(1) atom to form distorted OCaTi2Bi trigonal pyramids that share corners with two equivalent O(4)Ca2Bi2 tetrahedra,  an edgeedge with one O(4)Ca2Bi2 tetrahedra, and  an edgeedge with one O(1)CaTi2Bi trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(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 OCa2Bi2 tetrahedra that share corners with two equivalent O(1)CaTi2Bi trigonal pyramids, edges with two equivalent O(4)Ca2Bi2 tetrahedra, and  an edgeedge with one O(1)CaTi2Bi trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_CaTiBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.885
_cell_length_b   5.885
_cell_length_c   8.670
_cell_angle_alpha   72.184
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.710
_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  0.097  0.534  0.823  1.0
  Ca  Ca1  1  0.903  0.466  0.177  1.0
  Ca  Ca2  1  0.597  0.466  0.677  1.0
  Ca  Ca3  1  0.403  0.534  0.323  1.0
  Ti  Ti4  1  0.380  0.126  0.052  1.0
  Ti  Ti5  1  0.620  0.874  0.948  1.0
  Ti  Ti6  1  0.880  0.874  0.448  1.0
  Ti  Ti7  1  0.120  0.126  0.552  1.0
  Bi  Bi8  1  0.899  0.023  0.845  1.0
  Bi  Bi9  1  0.101  0.977  0.155  1.0
  Bi  Bi10  1  0.601  0.023  0.345  1.0
  Bi  Bi11  1  0.399  0.977  0.655  1.0
  O  O12  1  0.957  0.853  0.647  1.0
  O  O13  1  0.037  0.276  0.680  1.0
  O  O14  1  0.794  0.158  0.339  1.0
  O  O15  1  0.464  0.774  0.492  1.0
  O  O16  1  0.734  0.713  0.495  1.0
  O  O17  1  0.766  0.713  0.995  1.0
  O  O18  1  0.463  0.276  0.180  1.0
  O  O19  1  0.537  0.724  0.820  1.0
  O  O20  1  0.536  0.226  0.508  1.0
  O  O21  1  0.457  0.147  0.853  1.0
  O  O22  1  0.266  0.287  0.505  1.0
  O  O23  1  0.043  0.147  0.353  1.0
  O  O24  1  0.543  0.853  0.147  1.0
  O  O25  1  0.234  0.287  0.005  1.0
  O  O26  1  0.964  0.226  0.008  1.0
  O  O27  1  0.036  0.774  0.992  1.0
  O  O28  1  0.206  0.842  0.661  1.0
  O  O29  1  0.963  0.724  0.320  1.0
  O  O30  1  0.294  0.842  0.161  1.0
  O  O31  1  0.706  0.158  0.839  1.0
[/CIF]
.
The compound described by CaTiBiO5 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 pentagonal pyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one Ca(1)O6 octahedra, edges with three equivalent Bi(1)O6 pentagonal pyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. Ti(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted TiO5 trigonal bipyramids that share corners with three equivalent Ca(1)O6 octahedra,  a cornercorner with one Bi(1)O6 pentagonal pyramid,  an edgeedge with one Ca(1)O6 octahedra, edges with two equivalent Bi(1)O6 pentagonal pyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-50°. 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 pentagonal pyramids that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with three equivalent Ca(1)O6 octahedra,  an edgeedge with one Bi(1)O6 pentagonal pyramid, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-44°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ti(1), and one Bi(1) atom to form distorted OCaTi2Bi trigonal pyramids that share corners with two equivalent O(4)Ca2Bi2 tetrahedra,  an edgeedge with one O(4)Ca2Bi2 tetrahedra, and  an edgeedge with one O(1)CaTi2Bi trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(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 OCa2Bi2 tetrahedra that share corners with two equivalent O(1)CaTi2Bi trigonal pyramids, edges with two equivalent O(4)Ca2Bi2 tetrahedra, and  an edgeedge with one O(1)CaTi2Bi trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ti(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_CaTiBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.885
_cell_length_b   5.885
_cell_length_c   8.670
_cell_angle_alpha   72.184
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.710
_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  0.097  0.534  0.823  1.0
  Ca  Ca1  1  0.903  0.466  0.177  1.0
  Ca  Ca2  1  0.597  0.466  0.677  1.0
  Ca  Ca3  1  0.403  0.534  0.323  1.0
  Ti  Ti4  1  0.380  0.126  0.052  1.0
  Ti  Ti5  1  0.620  0.874  0.948  1.0
  Ti  Ti6  1  0.880  0.874  0.448  1.0
  Ti  Ti7  1  0.120  0.126  0.552  1.0
  Bi  Bi8  1  0.899  0.023  0.845  1.0
  Bi  Bi9  1  0.101  0.977  0.155  1.0
  Bi  Bi10  1  0.601  0.023  0.345  1.0
  Bi  Bi11  1  0.399  0.977  0.655  1.0
  O  O12  1  0.957  0.853  0.647  1.0
  O  O13  1  0.037  0.276  0.680  1.0
  O  O14  1  0.794  0.158  0.339  1.0
  O  O15  1  0.464  0.774  0.492  1.0
  O  O16  1  0.734  0.713  0.495  1.0
  O  O17  1  0.766  0.713  0.995  1.0
  O  O18  1  0.463  0.276  0.180  1.0
  O  O19  1  0.537  0.724  0.820  1.0
  O  O20  1  0.536  0.226  0.508  1.0
  O  O21  1  0.457  0.147  0.853  1.0
  O  O22  1  0.266  0.287  0.505  1.0
  O  O23  1  0.043  0.147  0.353  1.0
  O  O24  1  0.543  0.853  0.147  1.0
  O  O25  1  0.234  0.287  0.005  1.0
  O  O26  1  0.964  0.226  0.008  1.0
  O  O27  1  0.036  0.774  0.992  1.0
  O  O28  1  0.206  0.842  0.661  1.0
  O  O29  1  0.963  0.724  0.320  1.0
  O  O30  1  0.294  0.842  0.161  1.0
  O  O31  1  0.706  0.158  0.839  1.0
[/CIF]
.