The structure described by CaBi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Bi(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Bi(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), one Bi(1), and one P(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 P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one Bi(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaBi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.497
_cell_length_b   9.158
_cell_length_c   7.671
_cell_angle_alpha   76.609
_cell_angle_beta   58.080
_cell_angle_gamma   45.311
_symmetry_Int_Tables_number   1
_cell_volume   432.792
_cell_formula_units_Z   2
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  0.504  0.996  0.996  1.0
  Ca  Ca1  1  0.254  0.746  0.746  1.0
  Bi  Bi2  1  0.877  0.381  0.384  1.0
  Bi  Bi3  1  0.358  0.384  0.381  1.0
  Bi  Bi4  1  0.869  0.373  0.892  1.0
  Bi  Bi5  1  0.866  0.892  0.373  1.0
  P  P6  1  0.046  0.557  0.953  1.0
  P  P7  1  0.693  0.204  0.807  1.0
  P  P8  1  0.443  0.953  0.557  1.0
  P  P9  1  0.297  0.807  0.204  1.0
  O  O10  1  0.553  0.728  0.482  1.0
  O  O11  1  0.661  0.193  0.323  1.0
  O  O12  1  0.301  0.689  0.387  1.0
  O  O13  1  0.768  0.013  0.697  1.0
  O  O14  1  0.222  0.053  0.750  1.0
  O  O15  1  0.431  0.073  0.375  1.0
  O  O16  1  0.057  0.589  0.426  1.0
  O  O17  1  0.824  0.323  0.193  1.0
  O  O18  1  0.927  0.426  0.589  1.0
  O  O19  1  0.197  0.028  0.275  1.0
  O  O20  1  0.237  0.482  0.728  1.0
  O  O21  1  0.500  0.275  0.028  1.0
  O  O22  1  0.975  0.750  0.053  1.0
  O  O23  1  0.177  0.819  0.129  1.0
  O  O24  1  0.121  0.375  0.073  1.0
  O  O25  1  0.875  0.129  0.819  1.0
  O  O26  1  0.863  0.628  0.949  1.0
  O  O27  1  0.622  0.387  0.689  1.0
  O  O28  1  0.522  0.697  0.013  1.0
  O  O29  1  0.561  0.949  0.628  1.0
[/CIF]
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The structure described by CaBi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Bi(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Bi(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), one Bi(1), and one P(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 P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one Bi(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaBi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.497
_cell_length_b   9.158
_cell_length_c   7.671
_cell_angle_alpha   76.609
_cell_angle_beta   58.080
_cell_angle_gamma   45.311
_symmetry_Int_Tables_number   1
_cell_volume   432.792
_cell_formula_units_Z   2
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  0.504  0.996  0.996  1.0
  Ca  Ca1  1  0.254  0.746  0.746  1.0
  Bi  Bi2  1  0.877  0.381  0.384  1.0
  Bi  Bi3  1  0.358  0.384  0.381  1.0
  Bi  Bi4  1  0.869  0.373  0.892  1.0
  Bi  Bi5  1  0.866  0.892  0.373  1.0
  P  P6  1  0.046  0.557  0.953  1.0
  P  P7  1  0.693  0.204  0.807  1.0
  P  P8  1  0.443  0.953  0.557  1.0
  P  P9  1  0.297  0.807  0.204  1.0
  O  O10  1  0.553  0.728  0.482  1.0
  O  O11  1  0.661  0.193  0.323  1.0
  O  O12  1  0.301  0.689  0.387  1.0
  O  O13  1  0.768  0.013  0.697  1.0
  O  O14  1  0.222  0.053  0.750  1.0
  O  O15  1  0.431  0.073  0.375  1.0
  O  O16  1  0.057  0.589  0.426  1.0
  O  O17  1  0.824  0.323  0.193  1.0
  O  O18  1  0.927  0.426  0.589  1.0
  O  O19  1  0.197  0.028  0.275  1.0
  O  O20  1  0.237  0.482  0.728  1.0
  O  O21  1  0.500  0.275  0.028  1.0
  O  O22  1  0.975  0.750  0.053  1.0
  O  O23  1  0.177  0.819  0.129  1.0
  O  O24  1  0.121  0.375  0.073  1.0
  O  O25  1  0.875  0.129  0.819  1.0
  O  O26  1  0.863  0.628  0.949  1.0
  O  O27  1  0.622  0.387  0.689  1.0
  O  O28  1  0.522  0.697  0.013  1.0
  O  O29  1  0.561  0.949  0.628  1.0
[/CIF]
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