The crystal structure described by CaBiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. Bi(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted BiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Bi(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Bi(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Bi(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Bi(1), and one As(1) atom. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form corner-sharing OCa2Bi2 tetrahedra. is represented by the CIF file [CIF]
data_CaBiAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.345
_cell_length_c   9.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.016
_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  0.005  0.691  0.660  1.0
  Ca  Ca1  1  0.495  0.309  0.160  1.0
  Ca  Ca2  1  0.995  0.191  0.840  1.0
  Ca  Ca3  1  0.505  0.809  0.340  1.0
  Bi  Bi4  1  0.263  0.723  0.987  1.0
  Bi  Bi5  1  0.237  0.277  0.487  1.0
  Bi  Bi6  1  0.737  0.223  0.513  1.0
  Bi  Bi7  1  0.763  0.777  0.013  1.0
  As  As8  1  0.449  0.141  0.828  1.0
  As  As9  1  0.051  0.859  0.328  1.0
  As  As10  1  0.551  0.641  0.672  1.0
  As  As11  1  0.949  0.359  0.172  1.0
  O  O12  1  0.473  0.956  0.945  1.0
  O  O13  1  0.027  0.044  0.445  1.0
  O  O14  1  0.527  0.456  0.555  1.0
  O  O15  1  0.973  0.544  0.055  1.0
  O  O16  1  0.344  0.303  0.933  1.0
  O  O17  1  0.156  0.697  0.433  1.0
  O  O18  1  0.656  0.803  0.567  1.0
  O  O19  1  0.844  0.197  0.067  1.0
  O  O20  1  0.672  0.178  0.766  1.0
  O  O21  1  0.828  0.822  0.266  1.0
  O  O22  1  0.328  0.678  0.734  1.0
  O  O23  1  0.172  0.322  0.234  1.0
  O  O24  1  0.290  0.101  0.694  1.0
  O  O25  1  0.210  0.899  0.194  1.0
  O  O26  1  0.710  0.601  0.806  1.0
  O  O27  1  0.790  0.399  0.306  1.0
  O  O28  1  0.015  0.872  0.870  1.0
  O  O29  1  0.485  0.128  0.370  1.0
  O  O30  1  0.985  0.372  0.630  1.0
  O  O31  1  0.515  0.628  0.130  1.0
[/CIF]
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The crystal structure described by CaBiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. Bi(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted BiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Bi(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Bi(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Bi(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Bi(1), and one As(1) atom. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Bi(1) atoms to form corner-sharing OCa2Bi2 tetrahedra. is represented by the CIF file [CIF]
data_CaBiAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.345
_cell_length_c   9.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.016
_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  0.005  0.691  0.660  1.0
  Ca  Ca1  1  0.495  0.309  0.160  1.0
  Ca  Ca2  1  0.995  0.191  0.840  1.0
  Ca  Ca3  1  0.505  0.809  0.340  1.0
  Bi  Bi4  1  0.263  0.723  0.987  1.0
  Bi  Bi5  1  0.237  0.277  0.487  1.0
  Bi  Bi6  1  0.737  0.223  0.513  1.0
  Bi  Bi7  1  0.763  0.777  0.013  1.0
  As  As8  1  0.449  0.141  0.828  1.0
  As  As9  1  0.051  0.859  0.328  1.0
  As  As10  1  0.551  0.641  0.672  1.0
  As  As11  1  0.949  0.359  0.172  1.0
  O  O12  1  0.473  0.956  0.945  1.0
  O  O13  1  0.027  0.044  0.445  1.0
  O  O14  1  0.527  0.456  0.555  1.0
  O  O15  1  0.973  0.544  0.055  1.0
  O  O16  1  0.344  0.303  0.933  1.0
  O  O17  1  0.156  0.697  0.433  1.0
  O  O18  1  0.656  0.803  0.567  1.0
  O  O19  1  0.844  0.197  0.067  1.0
  O  O20  1  0.672  0.178  0.766  1.0
  O  O21  1  0.828  0.822  0.266  1.0
  O  O22  1  0.328  0.678  0.734  1.0
  O  O23  1  0.172  0.322  0.234  1.0
  O  O24  1  0.290  0.101  0.694  1.0
  O  O25  1  0.210  0.899  0.194  1.0
  O  O26  1  0.710  0.601  0.806  1.0
  O  O27  1  0.790  0.399  0.306  1.0
  O  O28  1  0.015  0.872  0.870  1.0
  O  O29  1  0.485  0.128  0.370  1.0
  O  O30  1  0.985  0.372  0.630  1.0
  O  O31  1  0.515  0.628  0.130  1.0
[/CIF]
.