The crystal structure described by ZnBi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Zn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Bi(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted 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 60°. P(1) is bonded to one O(2), 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 38-69°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Bi(1) and one O(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zn(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. is represented by the CIF file [CIF]
data_ZnBi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.322
_cell_length_b   8.646
_cell_length_c   8.194
_cell_angle_alpha   75.550
_cell_angle_beta   54.207
_cell_angle_gamma   50.243
_symmetry_Int_Tables_number   1
_cell_volume   446.798
_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
  Zn  Zn0  1  0.866  0.634  0.634  1.0
  Zn  Zn1  1  0.616  0.384  0.384  1.0
  Bi  Bi2  1  0.385  0.356  0.898  1.0
  Bi  Bi3  1  0.361  0.898  0.356  1.0
  Bi  Bi4  1  0.894  0.865  0.889  1.0
  Bi  Bi5  1  0.352  0.889  0.865  1.0
  P  P6  1  0.946  0.432  0.023  1.0
  P  P7  1  0.818  0.304  0.651  1.0
  P  P8  1  0.599  0.023  0.432  1.0
  P  P9  1  0.227  0.651  0.304  1.0
  O  O10  1  0.302  0.794  0.679  1.0
  O  O11  1  0.456  0.948  0.025  1.0
  O  O12  1  0.225  0.679  0.794  1.0
  O  O13  1  0.571  0.025  0.948  1.0
  O  O14  1  0.516  0.226  0.533  1.0
  O  O15  1  0.393  0.590  0.329  1.0
  O  O16  1  0.717  0.524  0.734  1.0
  O  O17  1  0.779  0.965  0.207  1.0
  O  O18  1  0.423  0.056  0.453  1.0
  O  O19  1  0.285  0.471  0.200  1.0
  O  O20  1  0.726  0.533  0.226  1.0
  O  O21  1  0.043  0.200  0.471  1.0
  O  O22  1  0.050  0.207  0.965  1.0
  O  O23  1  0.194  0.827  0.182  1.0
  O  O24  1  0.068  0.453  0.056  1.0
  O  O25  1  0.797  0.182  0.827  1.0
  O  O26  1  0.921  0.562  0.857  1.0
  O  O27  1  0.688  0.329  0.590  1.0
  O  O28  1  0.024  0.734  0.524  1.0
  O  O29  1  0.660  0.857  0.562  1.0
[/CIF]
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The crystal structure described by ZnBi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Zn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Bi(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted 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 60°. P(1) is bonded to one O(2), 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 38-69°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Bi(1) and one O(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zn(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. is represented by the CIF file [CIF]
data_ZnBi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.322
_cell_length_b   8.646
_cell_length_c   8.194
_cell_angle_alpha   75.550
_cell_angle_beta   54.207
_cell_angle_gamma   50.243
_symmetry_Int_Tables_number   1
_cell_volume   446.798
_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
  Zn  Zn0  1  0.866  0.634  0.634  1.0
  Zn  Zn1  1  0.616  0.384  0.384  1.0
  Bi  Bi2  1  0.385  0.356  0.898  1.0
  Bi  Bi3  1  0.361  0.898  0.356  1.0
  Bi  Bi4  1  0.894  0.865  0.889  1.0
  Bi  Bi5  1  0.352  0.889  0.865  1.0
  P  P6  1  0.946  0.432  0.023  1.0
  P  P7  1  0.818  0.304  0.651  1.0
  P  P8  1  0.599  0.023  0.432  1.0
  P  P9  1  0.227  0.651  0.304  1.0
  O  O10  1  0.302  0.794  0.679  1.0
  O  O11  1  0.456  0.948  0.025  1.0
  O  O12  1  0.225  0.679  0.794  1.0
  O  O13  1  0.571  0.025  0.948  1.0
  O  O14  1  0.516  0.226  0.533  1.0
  O  O15  1  0.393  0.590  0.329  1.0
  O  O16  1  0.717  0.524  0.734  1.0
  O  O17  1  0.779  0.965  0.207  1.0
  O  O18  1  0.423  0.056  0.453  1.0
  O  O19  1  0.285  0.471  0.200  1.0
  O  O20  1  0.726  0.533  0.226  1.0
  O  O21  1  0.043  0.200  0.471  1.0
  O  O22  1  0.050  0.207  0.965  1.0
  O  O23  1  0.194  0.827  0.182  1.0
  O  O24  1  0.068  0.453  0.056  1.0
  O  O25  1  0.797  0.182  0.827  1.0
  O  O26  1  0.921  0.562  0.857  1.0
  O  O27  1  0.688  0.329  0.590  1.0
  O  O28  1  0.024  0.734  0.524  1.0
  O  O29  1  0.660  0.857  0.562  1.0
[/CIF]
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