The material described by MnFe3(PO4)4 crystallizes in the monoclinic Pc space group. Mn(1) is bonded to one O(1), one O(4), one O(5), one O(8), and two equivalent O(6) atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(8), and two equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(15), one O(9), and two equivalent O(13) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(14), one O(15), and two equivalent O(16) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, and  an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 39-54°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(1)O6 pentagonal pyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(15), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(4) atom. is represented by the CIF card [CIF]
data_MnFe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.937
_cell_length_b   7.726
_cell_length_c   7.739
_cell_angle_alpha   78.723
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.706
_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
  Mn  Mn0  1  0.465  0.840  0.405  1.0
  Mn  Mn1  1  0.535  0.340  0.405  1.0
  Fe  Fe2  1  0.476  0.363  0.895  1.0
  Fe  Fe3  1  0.524  0.863  0.895  1.0
  Fe  Fe4  1  0.977  0.641  0.610  1.0
  Fe  Fe5  1  0.976  0.139  0.110  1.0
  Fe  Fe6  1  0.023  0.141  0.610  1.0
  Fe  Fe7  1  0.024  0.639  0.110  1.0
  P  P8  1  0.349  0.584  0.164  1.0
  P  P9  1  0.350  0.088  0.665  1.0
  P  P10  1  0.650  0.588  0.665  1.0
  P  P11  1  0.651  0.084  0.164  1.0
  P  P12  1  0.848  0.915  0.834  1.0
  P  P13  1  0.847  0.415  0.335  1.0
  P  P14  1  0.152  0.415  0.834  1.0
  P  P15  1  0.153  0.915  0.335  1.0
  O  O16  1  0.304  0.949  0.301  1.0
  O  O17  1  0.302  0.449  0.797  1.0
  O  O18  1  0.370  0.741  0.011  1.0
  O  O19  1  0.372  0.241  0.508  1.0
  O  O20  1  0.423  0.914  0.640  1.0
  O  O21  1  0.422  0.611  0.336  1.0
  O  O22  1  0.423  0.116  0.837  1.0
  O  O23  1  0.420  0.413  0.131  1.0
  O  O24  1  0.577  0.616  0.837  1.0
  O  O25  1  0.580  0.913  0.131  1.0
  O  O26  1  0.578  0.111  0.336  1.0
  O  O27  1  0.577  0.414  0.640  1.0
  O  O28  1  0.628  0.741  0.508  1.0
  O  O29  1  0.630  0.241  0.011  1.0
  O  O30  1  0.698  0.949  0.797  1.0
  O  O31  1  0.696  0.449  0.301  1.0
  O  O32  1  0.801  0.557  0.695  1.0
  O  O33  1  0.803  0.052  0.198  1.0
  O  O34  1  0.868  0.260  0.489  1.0
  O  O35  1  0.871  0.761  0.988  1.0
  O  O36  1  0.924  0.887  0.662  1.0
  O  O37  1  0.921  0.588  0.363  1.0
  O  O38  1  0.923  0.088  0.862  1.0
  O  O39  1  0.921  0.387  0.163  1.0
  O  O40  1  0.076  0.387  0.662  1.0
  O  O41  1  0.079  0.088  0.363  1.0
  O  O42  1  0.077  0.588  0.862  1.0
  O  O43  1  0.079  0.887  0.163  1.0
  O  O44  1  0.129  0.261  0.988  1.0
  O  O45  1  0.132  0.760  0.489  1.0
  O  O46  1  0.199  0.057  0.695  1.0
  O  O47  1  0.197  0.552  0.198  1.0
[/CIF]
.
The material described by MnFe3(PO4)4 crystallizes in the monoclinic Pc space group. Mn(1) is bonded to one O(1), one O(4), one O(5), one O(8), and two equivalent O(6) atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(8), and two equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(15), one O(9), and two equivalent O(13) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(14), one O(15), and two equivalent O(16) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, and  an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 39-54°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(1)O6 pentagonal pyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(15), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(4) atom. is represented by the CIF card [CIF]
data_MnFe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.937
_cell_length_b   7.726
_cell_length_c   7.739
_cell_angle_alpha   78.723
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.706
_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
  Mn  Mn0  1  0.465  0.840  0.405  1.0
  Mn  Mn1  1  0.535  0.340  0.405  1.0
  Fe  Fe2  1  0.476  0.363  0.895  1.0
  Fe  Fe3  1  0.524  0.863  0.895  1.0
  Fe  Fe4  1  0.977  0.641  0.610  1.0
  Fe  Fe5  1  0.976  0.139  0.110  1.0
  Fe  Fe6  1  0.023  0.141  0.610  1.0
  Fe  Fe7  1  0.024  0.639  0.110  1.0
  P  P8  1  0.349  0.584  0.164  1.0
  P  P9  1  0.350  0.088  0.665  1.0
  P  P10  1  0.650  0.588  0.665  1.0
  P  P11  1  0.651  0.084  0.164  1.0
  P  P12  1  0.848  0.915  0.834  1.0
  P  P13  1  0.847  0.415  0.335  1.0
  P  P14  1  0.152  0.415  0.834  1.0
  P  P15  1  0.153  0.915  0.335  1.0
  O  O16  1  0.304  0.949  0.301  1.0
  O  O17  1  0.302  0.449  0.797  1.0
  O  O18  1  0.370  0.741  0.011  1.0
  O  O19  1  0.372  0.241  0.508  1.0
  O  O20  1  0.423  0.914  0.640  1.0
  O  O21  1  0.422  0.611  0.336  1.0
  O  O22  1  0.423  0.116  0.837  1.0
  O  O23  1  0.420  0.413  0.131  1.0
  O  O24  1  0.577  0.616  0.837  1.0
  O  O25  1  0.580  0.913  0.131  1.0
  O  O26  1  0.578  0.111  0.336  1.0
  O  O27  1  0.577  0.414  0.640  1.0
  O  O28  1  0.628  0.741  0.508  1.0
  O  O29  1  0.630  0.241  0.011  1.0
  O  O30  1  0.698  0.949  0.797  1.0
  O  O31  1  0.696  0.449  0.301  1.0
  O  O32  1  0.801  0.557  0.695  1.0
  O  O33  1  0.803  0.052  0.198  1.0
  O  O34  1  0.868  0.260  0.489  1.0
  O  O35  1  0.871  0.761  0.988  1.0
  O  O36  1  0.924  0.887  0.662  1.0
  O  O37  1  0.921  0.588  0.363  1.0
  O  O38  1  0.923  0.088  0.862  1.0
  O  O39  1  0.921  0.387  0.163  1.0
  O  O40  1  0.076  0.387  0.662  1.0
  O  O41  1  0.079  0.088  0.363  1.0
  O  O42  1  0.077  0.588  0.862  1.0
  O  O43  1  0.079  0.887  0.163  1.0
  O  O44  1  0.129  0.261  0.988  1.0
  O  O45  1  0.132  0.760  0.489  1.0
  O  O46  1  0.199  0.057  0.695  1.0
  O  O47  1  0.197  0.552  0.198  1.0
[/CIF]
.