The crystal structure described by Ca2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing BiO6 octahedra. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing BiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Bi(1), and two equivalent Bi(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Bi(1), and one Bi(2) atom to form a mixture of edge and corner-sharing OCa2Bi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Bi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.821
_cell_length_b   6.821
_cell_length_c   5.813
_cell_angle_alpha   71.603
_cell_angle_beta   71.603
_cell_angle_gamma   59.812
_symmetry_Int_Tables_number   1
_cell_volume   217.719
_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  0.721  0.721  0.356  1.0
  Ca  Ca1  1  0.279  0.279  0.644  1.0
  Bi  Bi2  1  0.000  0.000  0.500  1.0
  Bi  Bi3  1  0.737  0.263  0.000  1.0
  Bi  Bi4  1  0.263  0.737  0.000  1.0
  O  O5  1  0.396  0.396  0.914  1.0
  O  O6  1  0.604  0.604  0.086  1.0
  O  O7  1  0.891  0.891  0.941  1.0
  O  O8  1  0.109  0.109  0.059  1.0
  O  O9  1  0.354  0.887  0.613  1.0
  O  O10  1  0.887  0.354  0.613  1.0
  O  O11  1  0.113  0.646  0.387  1.0
  O  O12  1  0.646  0.113  0.387  1.0
[/CIF]
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The crystal structure described by Ca2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing BiO6 octahedra. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing BiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Bi(1), and two equivalent Bi(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Bi(1), and one Bi(2) atom to form a mixture of edge and corner-sharing OCa2Bi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Bi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.821
_cell_length_b   6.821
_cell_length_c   5.813
_cell_angle_alpha   71.603
_cell_angle_beta   71.603
_cell_angle_gamma   59.812
_symmetry_Int_Tables_number   1
_cell_volume   217.719
_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  0.721  0.721  0.356  1.0
  Ca  Ca1  1  0.279  0.279  0.644  1.0
  Bi  Bi2  1  0.000  0.000  0.500  1.0
  Bi  Bi3  1  0.737  0.263  0.000  1.0
  Bi  Bi4  1  0.263  0.737  0.000  1.0
  O  O5  1  0.396  0.396  0.914  1.0
  O  O6  1  0.604  0.604  0.086  1.0
  O  O7  1  0.891  0.891  0.941  1.0
  O  O8  1  0.109  0.109  0.059  1.0
  O  O9  1  0.354  0.887  0.613  1.0
  O  O10  1  0.887  0.354  0.613  1.0
  O  O11  1  0.113  0.646  0.387  1.0
  O  O12  1  0.646  0.113  0.387  1.0
[/CIF]
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