The material described by FeBi2PO8 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. Bi(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeBi2PO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   6.552
_cell_length_c   9.490
_cell_angle_alpha   95.546
_cell_angle_beta   106.608
_cell_angle_gamma   116.491
_symmetry_Int_Tables_number   1
_cell_volume   337.317
_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
  Fe  Fe0  1  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.397  0.267  0.596  1.0
  Bi  Bi3  1  0.171  0.801  0.904  1.0
  Bi  Bi4  1  0.603  0.733  0.404  1.0
  Bi  Bi5  1  0.829  0.199  0.096  1.0
  P  P6  1  0.926  0.176  0.750  1.0
  P  P7  1  0.074  0.824  0.250  1.0
  O  O8  1  0.677  0.156  0.733  1.0
  O  O9  1  0.923  0.944  0.767  1.0
  O  O10  1  0.323  0.844  0.267  1.0
  O  O11  1  0.077  0.056  0.233  1.0
  O  O12  1  0.878  0.615  0.105  1.0
  O  O13  1  0.010  0.772  0.395  1.0
  O  O14  1  0.122  0.385  0.895  1.0
  O  O15  1  0.990  0.228  0.605  1.0
  O  O16  1  0.300  0.523  0.484  1.0
  O  O17  1  0.539  0.816  0.016  1.0
  O  O18  1  0.700  0.477  0.516  1.0
  O  O19  1  0.461  0.184  0.984  1.0
  O  O20  1  0.553  0.508  0.817  1.0
  O  O21  1  0.190  0.735  0.683  1.0
  O  O22  1  0.447  0.492  0.183  1.0
  O  O23  1  0.810  0.265  0.317  1.0
[/CIF]
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The material described by FeBi2PO8 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. Bi(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeBi2PO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   6.552
_cell_length_c   9.490
_cell_angle_alpha   95.546
_cell_angle_beta   106.608
_cell_angle_gamma   116.491
_symmetry_Int_Tables_number   1
_cell_volume   337.317
_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
  Fe  Fe0  1  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.397  0.267  0.596  1.0
  Bi  Bi3  1  0.171  0.801  0.904  1.0
  Bi  Bi4  1  0.603  0.733  0.404  1.0
  Bi  Bi5  1  0.829  0.199  0.096  1.0
  P  P6  1  0.926  0.176  0.750  1.0
  P  P7  1  0.074  0.824  0.250  1.0
  O  O8  1  0.677  0.156  0.733  1.0
  O  O9  1  0.923  0.944  0.767  1.0
  O  O10  1  0.323  0.844  0.267  1.0
  O  O11  1  0.077  0.056  0.233  1.0
  O  O12  1  0.878  0.615  0.105  1.0
  O  O13  1  0.010  0.772  0.395  1.0
  O  O14  1  0.122  0.385  0.895  1.0
  O  O15  1  0.990  0.228  0.605  1.0
  O  O16  1  0.300  0.523  0.484  1.0
  O  O17  1  0.539  0.816  0.016  1.0
  O  O18  1  0.700  0.477  0.516  1.0
  O  O19  1  0.461  0.184  0.984  1.0
  O  O20  1  0.553  0.508  0.817  1.0
  O  O21  1  0.190  0.735  0.683  1.0
  O  O22  1  0.447  0.492  0.183  1.0
  O  O23  1  0.810  0.265  0.317  1.0
[/CIF]
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