The structure described by PbFeZrP3O12 crystallizes in the trigonal R3c space group. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. 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 Zr(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Pb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_ZrFeP3PbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.351
_cell_length_b   9.351
_cell_length_c   9.351
_cell_angle_alpha   56.015
_cell_angle_beta   56.015
_cell_angle_gamma   56.015
_symmetry_Int_Tables_number   1
_cell_volume   524.862
_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
  Zr  Zr0  1  0.854  0.854  0.854  1.0
  Zr  Zr1  1  0.354  0.354  0.354  1.0
  Fe  Fe2  1  0.653  0.653  0.653  1.0
  Fe  Fe3  1  0.153  0.153  0.153  1.0
  P  P4  1  0.956  0.263  0.526  1.0
  P  P5  1  0.526  0.956  0.263  1.0
  P  P6  1  0.263  0.526  0.956  1.0
  P  P7  1  0.763  0.456  0.026  1.0
  P  P8  1  0.456  0.026  0.763  1.0
  P  P9  1  0.026  0.763  0.456  1.0
  Pb  Pb10  1  0.013  0.013  0.013  1.0
  Pb  Pb11  1  0.513  0.513  0.513  1.0
  O  O12  1  0.859  0.744  0.484  1.0
  O  O13  1  0.744  0.484  0.859  1.0
  O  O14  1  0.484  0.859  0.744  1.0
  O  O15  1  0.922  0.093  0.704  1.0
  O  O16  1  0.782  0.440  0.549  1.0
  O  O17  1  0.984  0.244  0.359  1.0
  O  O18  1  0.704  0.922  0.093  1.0
  O  O19  1  0.549  0.782  0.440  1.0
  O  O20  1  0.440  0.549  0.782  1.0
  O  O21  1  0.782  0.621  0.004  1.0
  O  O22  1  0.940  0.282  0.049  1.0
  O  O23  1  0.621  0.004  0.782  1.0
  O  O24  1  0.359  0.984  0.244  1.0
  O  O25  1  0.093  0.704  0.922  1.0
  O  O26  1  0.244  0.359  0.984  1.0
  O  O27  1  0.593  0.422  0.204  1.0
  O  O28  1  0.422  0.204  0.593  1.0
  O  O29  1  0.282  0.049  0.940  1.0
  O  O30  1  0.004  0.782  0.621  1.0
  O  O31  1  0.204  0.593  0.422  1.0
  O  O32  1  0.049  0.940  0.282  1.0
  O  O33  1  0.504  0.121  0.282  1.0
  O  O34  1  0.282  0.504  0.121  1.0
  O  O35  1  0.121  0.282  0.504  1.0
[/CIF]
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The structure described by PbFeZrP3O12 crystallizes in the trigonal R3c space group. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Pb(1) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. 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 Zr(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Pb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_ZrFeP3PbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.351
_cell_length_b   9.351
_cell_length_c   9.351
_cell_angle_alpha   56.015
_cell_angle_beta   56.015
_cell_angle_gamma   56.015
_symmetry_Int_Tables_number   1
_cell_volume   524.862
_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
  Zr  Zr0  1  0.854  0.854  0.854  1.0
  Zr  Zr1  1  0.354  0.354  0.354  1.0
  Fe  Fe2  1  0.653  0.653  0.653  1.0
  Fe  Fe3  1  0.153  0.153  0.153  1.0
  P  P4  1  0.956  0.263  0.526  1.0
  P  P5  1  0.526  0.956  0.263  1.0
  P  P6  1  0.263  0.526  0.956  1.0
  P  P7  1  0.763  0.456  0.026  1.0
  P  P8  1  0.456  0.026  0.763  1.0
  P  P9  1  0.026  0.763  0.456  1.0
  Pb  Pb10  1  0.013  0.013  0.013  1.0
  Pb  Pb11  1  0.513  0.513  0.513  1.0
  O  O12  1  0.859  0.744  0.484  1.0
  O  O13  1  0.744  0.484  0.859  1.0
  O  O14  1  0.484  0.859  0.744  1.0
  O  O15  1  0.922  0.093  0.704  1.0
  O  O16  1  0.782  0.440  0.549  1.0
  O  O17  1  0.984  0.244  0.359  1.0
  O  O18  1  0.704  0.922  0.093  1.0
  O  O19  1  0.549  0.782  0.440  1.0
  O  O20  1  0.440  0.549  0.782  1.0
  O  O21  1  0.782  0.621  0.004  1.0
  O  O22  1  0.940  0.282  0.049  1.0
  O  O23  1  0.621  0.004  0.782  1.0
  O  O24  1  0.359  0.984  0.244  1.0
  O  O25  1  0.093  0.704  0.922  1.0
  O  O26  1  0.244  0.359  0.984  1.0
  O  O27  1  0.593  0.422  0.204  1.0
  O  O28  1  0.422  0.204  0.593  1.0
  O  O29  1  0.282  0.049  0.940  1.0
  O  O30  1  0.004  0.782  0.621  1.0
  O  O31  1  0.204  0.593  0.422  1.0
  O  O32  1  0.049  0.940  0.282  1.0
  O  O33  1  0.504  0.121  0.282  1.0
  O  O34  1  0.282  0.504  0.121  1.0
  O  O35  1  0.121  0.282  0.504  1.0
[/CIF]
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