The compound described by CaCuBiO5 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 pentagonal pyramids that share corners with two equivalent Bi(1)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra, and  an edgeedge with one Ca(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-41°. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. 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 pentagonal pyramids,  an edgeedge with one Bi(1)O6 octahedra, and edges with three equivalent Ca(1)O6 pentagonal pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Cu(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cu(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 Cu(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 edge-sharing OCa2Bi2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cu(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_CaCuBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.015
_cell_length_b   5.617
_cell_length_c   7.942
_cell_angle_alpha   77.975
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.604
_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  0.096  0.532  0.789  1.0
  Ca  Ca1  1  0.904  0.468  0.211  1.0
  Ca  Ca2  1  0.596  0.468  0.711  1.0
  Ca  Ca3  1  0.404  0.532  0.289  1.0
  Cu  Cu4  1  0.359  0.139  0.033  1.0
  Cu  Cu5  1  0.641  0.861  0.967  1.0
  Cu  Cu6  1  0.859  0.861  0.467  1.0
  Cu  Cu7  1  0.141  0.139  0.533  1.0
  Bi  Bi8  1  0.900  0.995  0.841  1.0
  Bi  Bi9  1  0.100  0.005  0.159  1.0
  Bi  Bi10  1  0.600  0.995  0.341  1.0
  Bi  Bi11  1  0.400  0.005  0.659  1.0
  O  O12  1  0.917  0.723  0.685  1.0
  O  O13  1  0.002  0.225  0.644  1.0
  O  O14  1  0.788  0.105  0.298  1.0
  O  O15  1  0.464  0.758  0.498  1.0
  O  O16  1  0.707  0.768  0.538  1.0
  O  O17  1  0.793  0.768  0.038  1.0
  O  O18  1  0.498  0.225  0.144  1.0
  O  O19  1  0.502  0.775  0.856  1.0
  O  O20  1  0.536  0.242  0.502  1.0
  O  O21  1  0.417  0.277  0.815  1.0
  O  O22  1  0.293  0.232  0.462  1.0
  O  O23  1  0.083  0.277  0.315  1.0
  O  O24  1  0.583  0.723  0.185  1.0
  O  O25  1  0.207  0.232  0.962  1.0
  O  O26  1  0.964  0.242  0.002  1.0
  O  O27  1  0.036  0.758  0.998  1.0
  O  O28  1  0.212  0.895  0.702  1.0
  O  O29  1  0.998  0.775  0.356  1.0
  O  O30  1  0.288  0.895  0.202  1.0
  O  O31  1  0.712  0.105  0.798  1.0
[/CIF]
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The compound described by CaCuBiO5 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 pentagonal pyramids that share corners with two equivalent Bi(1)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra, and  an edgeedge with one Ca(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-41°. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. 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 pentagonal pyramids,  an edgeedge with one Bi(1)O6 octahedra, and edges with three equivalent Ca(1)O6 pentagonal pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Cu(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cu(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 Cu(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 edge-sharing OCa2Bi2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cu(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_CaCuBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.015
_cell_length_b   5.617
_cell_length_c   7.942
_cell_angle_alpha   77.975
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.604
_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  0.096  0.532  0.789  1.0
  Ca  Ca1  1  0.904  0.468  0.211  1.0
  Ca  Ca2  1  0.596  0.468  0.711  1.0
  Ca  Ca3  1  0.404  0.532  0.289  1.0
  Cu  Cu4  1  0.359  0.139  0.033  1.0
  Cu  Cu5  1  0.641  0.861  0.967  1.0
  Cu  Cu6  1  0.859  0.861  0.467  1.0
  Cu  Cu7  1  0.141  0.139  0.533  1.0
  Bi  Bi8  1  0.900  0.995  0.841  1.0
  Bi  Bi9  1  0.100  0.005  0.159  1.0
  Bi  Bi10  1  0.600  0.995  0.341  1.0
  Bi  Bi11  1  0.400  0.005  0.659  1.0
  O  O12  1  0.917  0.723  0.685  1.0
  O  O13  1  0.002  0.225  0.644  1.0
  O  O14  1  0.788  0.105  0.298  1.0
  O  O15  1  0.464  0.758  0.498  1.0
  O  O16  1  0.707  0.768  0.538  1.0
  O  O17  1  0.793  0.768  0.038  1.0
  O  O18  1  0.498  0.225  0.144  1.0
  O  O19  1  0.502  0.775  0.856  1.0
  O  O20  1  0.536  0.242  0.502  1.0
  O  O21  1  0.417  0.277  0.815  1.0
  O  O22  1  0.293  0.232  0.462  1.0
  O  O23  1  0.083  0.277  0.315  1.0
  O  O24  1  0.583  0.723  0.185  1.0
  O  O25  1  0.207  0.232  0.962  1.0
  O  O26  1  0.964  0.242  0.002  1.0
  O  O27  1  0.036  0.758  0.998  1.0
  O  O28  1  0.212  0.895  0.702  1.0
  O  O29  1  0.998  0.775  0.356  1.0
  O  O30  1  0.288  0.895  0.202  1.0
  O  O31  1  0.712  0.105  0.798  1.0
[/CIF]
.