The material described by CaFe4(PO4)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(13), one O(14), one O(15), one O(2), one O(3), and one O(4) atom to form distorted CaO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(15), one O(8), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(11), and one O(12) atom to form FeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. In the third P site, P(3) is bonded to one O(10), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(4) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Fe(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(2), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(3), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Fe(1) and one P(4) atom. is represented by the CIF file [CIF]
data_CaFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.266
_cell_length_b   8.956
_cell_length_c   5.456
_cell_angle_alpha   86.750
_cell_angle_beta   113.140
_cell_angle_gamma   93.952
_symmetry_Int_Tables_number   1
_cell_volume   415.118
_cell_formula_units_Z   1
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  0.005  0.997  0.512  1.0
  Fe  Fe1  1  0.207  0.473  0.439  1.0
  Fe  Fe2  1  0.319  0.980  0.118  1.0
  Fe  Fe3  1  0.683  0.991  0.910  1.0
  Fe  Fe4  1  0.776  0.512  0.592  1.0
  P  P5  1  0.151  0.657  0.869  1.0
  P  P6  1  0.326  0.148  0.588  1.0
  P  P7  1  0.684  0.839  0.397  1.0
  P  P8  1  0.834  0.325  0.168  1.0
  O  O9  1  0.977  0.606  0.712  1.0
  O  O10  1  0.245  0.133  0.790  1.0
  O  O11  1  0.166  0.829  0.840  1.0
  O  O12  1  0.211  0.057  0.339  1.0
  O  O13  1  0.254  0.582  0.751  1.0
  O  O14  1  0.205  0.614  0.169  1.0
  O  O15  1  0.342  0.315  0.503  1.0
  O  O16  1  0.488  0.083  0.687  1.0
  O  O17  1  0.530  0.911  0.216  1.0
  O  O18  1  0.646  0.677  0.484  1.0
  O  O19  1  0.777  0.383  0.875  1.0
  O  O20  1  0.731  0.389  0.298  1.0
  O  O21  1  0.780  0.932  0.649  1.0
  O  O22  1  0.824  0.153  0.179  1.0
  O  O23  1  0.790  0.841  0.233  1.0
  O  O24  1  0.007  0.375  0.331  1.0
[/CIF]
.
The material described by CaFe4(PO4)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(13), one O(14), one O(15), one O(2), one O(3), and one O(4) atom to form distorted CaO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(15), one O(8), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(11), and one O(12) atom to form FeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. In the third P site, P(3) is bonded to one O(10), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  an edgeedge with one Ca(1)O6 octahedra. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(4) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Fe(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(2), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(3), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Fe(1) and one P(4) atom. is represented by the CIF file [CIF]
data_CaFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.266
_cell_length_b   8.956
_cell_length_c   5.456
_cell_angle_alpha   86.750
_cell_angle_beta   113.140
_cell_angle_gamma   93.952
_symmetry_Int_Tables_number   1
_cell_volume   415.118
_cell_formula_units_Z   1
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  0.005  0.997  0.512  1.0
  Fe  Fe1  1  0.207  0.473  0.439  1.0
  Fe  Fe2  1  0.319  0.980  0.118  1.0
  Fe  Fe3  1  0.683  0.991  0.910  1.0
  Fe  Fe4  1  0.776  0.512  0.592  1.0
  P  P5  1  0.151  0.657  0.869  1.0
  P  P6  1  0.326  0.148  0.588  1.0
  P  P7  1  0.684  0.839  0.397  1.0
  P  P8  1  0.834  0.325  0.168  1.0
  O  O9  1  0.977  0.606  0.712  1.0
  O  O10  1  0.245  0.133  0.790  1.0
  O  O11  1  0.166  0.829  0.840  1.0
  O  O12  1  0.211  0.057  0.339  1.0
  O  O13  1  0.254  0.582  0.751  1.0
  O  O14  1  0.205  0.614  0.169  1.0
  O  O15  1  0.342  0.315  0.503  1.0
  O  O16  1  0.488  0.083  0.687  1.0
  O  O17  1  0.530  0.911  0.216  1.0
  O  O18  1  0.646  0.677  0.484  1.0
  O  O19  1  0.777  0.383  0.875  1.0
  O  O20  1  0.731  0.389  0.298  1.0
  O  O21  1  0.780  0.932  0.649  1.0
  O  O22  1  0.824  0.153  0.179  1.0
  O  O23  1  0.790  0.841  0.233  1.0
  O  O24  1  0.007  0.375  0.331  1.0
[/CIF]
.