The crystal structure described by Bi2(PO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Bi site, Bi(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with two equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-52°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Bi(2) and one P(1) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.490
_cell_length_b   9.490
_cell_length_c   9.490
_cell_angle_alpha   54.889
_cell_angle_beta   54.889
_cell_angle_gamma   54.889
_symmetry_Int_Tables_number   1
_cell_volume   532.514
_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
  Bi  Bi0  1  0.654  0.654  0.654  1.0
  Bi  Bi1  1  0.144  0.144  0.144  1.0
  Bi  Bi2  1  0.856  0.856  0.856  1.0
  Bi  Bi3  1  0.346  0.346  0.346  1.0
  P  P4  1  0.548  0.254  0.953  1.0
  P  P5  1  0.746  0.047  0.452  1.0
  P  P6  1  0.254  0.953  0.548  1.0
  P  P7  1  0.452  0.746  0.047  1.0
  P  P8  1  0.047  0.452  0.746  1.0
  P  P9  1  0.953  0.548  0.254  1.0
  O  O10  1  0.493  0.535  0.168  1.0
  O  O11  1  0.862  0.748  0.138  1.0
  O  O12  1  0.148  0.532  0.208  1.0
  O  O13  1  0.832  0.507  0.465  1.0
  O  O14  1  0.138  0.252  0.862  1.0
  O  O15  1  0.852  0.468  0.792  1.0
  O  O16  1  0.168  0.493  0.535  1.0
  O  O17  1  0.468  0.792  0.852  1.0
  O  O18  1  0.409  0.207  0.968  1.0
  O  O19  1  0.792  0.852  0.468  1.0
  O  O20  1  0.748  0.138  0.862  1.0
  O  O21  1  0.032  0.591  0.793  1.0
  O  O22  1  0.535  0.168  0.493  1.0
  O  O23  1  0.862  0.138  0.252  1.0
  O  O24  1  0.591  0.793  0.032  1.0
  O  O25  1  0.793  0.032  0.591  1.0
  O  O26  1  0.207  0.968  0.409  1.0
  O  O27  1  0.507  0.465  0.832  1.0
  O  O28  1  0.138  0.862  0.748  1.0
  O  O29  1  0.465  0.832  0.507  1.0
  O  O30  1  0.968  0.409  0.207  1.0
  O  O31  1  0.252  0.862  0.138  1.0
  O  O32  1  0.208  0.148  0.532  1.0
  O  O33  1  0.532  0.208  0.148  1.0
[/CIF]
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The crystal structure described by Bi2(PO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Bi site, Bi(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with two equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-52°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Bi(2) and one P(1) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.490
_cell_length_b   9.490
_cell_length_c   9.490
_cell_angle_alpha   54.889
_cell_angle_beta   54.889
_cell_angle_gamma   54.889
_symmetry_Int_Tables_number   1
_cell_volume   532.514
_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
  Bi  Bi0  1  0.654  0.654  0.654  1.0
  Bi  Bi1  1  0.144  0.144  0.144  1.0
  Bi  Bi2  1  0.856  0.856  0.856  1.0
  Bi  Bi3  1  0.346  0.346  0.346  1.0
  P  P4  1  0.548  0.254  0.953  1.0
  P  P5  1  0.746  0.047  0.452  1.0
  P  P6  1  0.254  0.953  0.548  1.0
  P  P7  1  0.452  0.746  0.047  1.0
  P  P8  1  0.047  0.452  0.746  1.0
  P  P9  1  0.953  0.548  0.254  1.0
  O  O10  1  0.493  0.535  0.168  1.0
  O  O11  1  0.862  0.748  0.138  1.0
  O  O12  1  0.148  0.532  0.208  1.0
  O  O13  1  0.832  0.507  0.465  1.0
  O  O14  1  0.138  0.252  0.862  1.0
  O  O15  1  0.852  0.468  0.792  1.0
  O  O16  1  0.168  0.493  0.535  1.0
  O  O17  1  0.468  0.792  0.852  1.0
  O  O18  1  0.409  0.207  0.968  1.0
  O  O19  1  0.792  0.852  0.468  1.0
  O  O20  1  0.748  0.138  0.862  1.0
  O  O21  1  0.032  0.591  0.793  1.0
  O  O22  1  0.535  0.168  0.493  1.0
  O  O23  1  0.862  0.138  0.252  1.0
  O  O24  1  0.591  0.793  0.032  1.0
  O  O25  1  0.793  0.032  0.591  1.0
  O  O26  1  0.207  0.968  0.409  1.0
  O  O27  1  0.507  0.465  0.832  1.0
  O  O28  1  0.138  0.862  0.748  1.0
  O  O29  1  0.465  0.832  0.507  1.0
  O  O30  1  0.968  0.409  0.207  1.0
  O  O31  1  0.252  0.862  0.138  1.0
  O  O32  1  0.208  0.148  0.532  1.0
  O  O33  1  0.532  0.208  0.148  1.0
[/CIF]
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