The material described by Mn3Fe(PO4)4 crystallizes in the monoclinic Cm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(20), one O(3), one O(4), and one O(6) atom to form distorted MnO6 pentagonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Mn(3)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Mn site, Mn(2) is bonded to one O(11), one O(18), one O(19), one O(5), one O(7), and one O(8) atom to form distorted MnO6 pentagonal pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Mn(4)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Mn site, Mn(3) is bonded to one O(10), one O(16), two equivalent O(12), and two equivalent O(4) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(14), two equivalent O(19), and two equivalent O(8) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(2)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(17), one O(9), two equivalent O(13), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(15), one O(2), two equivalent O(18), and two equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mn(2)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 pentagonal pyramid,  a cornercorner with one Mn(4)O6 pentagonal pyramid, corners with two equivalent Mn(1)O6 pentagonal pyramids, and  an edgeedge with one Mn(3)O6 pentagonal pyramid. In the second P site, P(2) is bonded to one O(17), one O(2), and two equivalent O(3) atoms 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 43-44°. In the third P site, P(3) is bonded to one O(10), one O(15), and two equivalent O(7) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Mn(3)O6 pentagonal pyramid, corners with two equivalent Mn(2)O6 pentagonal pyramids, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth P site, P(4) is bonded to one O(14), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Mn(4)O6 pentagonal pyramid, corners with two equivalent Mn(2)O6 pentagonal pyramids, and  an edgeedge with one Mn(4)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. In the fifth P site, P(5) is bonded to one O(11), one O(12), one O(13), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid,  a cornercorner with one Mn(2)O6 pentagonal pyramid,  a cornercorner with one Mn(3)O6 pentagonal pyramid, and  an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the sixth P site, P(6) is bonded to one O(18), one O(19), one O(20), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid,  a cornercorner with one Mn(2)O6 pentagonal pyramid,  a cornercorner with one Mn(4)O6 pentagonal pyramid, and  an edgeedge with one Mn(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to 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 Mn(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.533
_cell_length_b   11.533
_cell_length_c   4.929
_cell_angle_alpha   89.997
_cell_angle_beta   89.997
_cell_angle_gamma   62.837
_symmetry_Int_Tables_number   1
_cell_volume   583.328
_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  0.517  0.016  0.931  1.0
  Mn  Mn1  1  0.016  0.517  0.931  1.0
  Mn  Mn2  1  0.265  0.768  0.569  1.0
  Mn  Mn3  1  0.768  0.265  0.569  1.0
  Mn  Mn4  1  0.732  0.732  0.429  1.0
  Mn  Mn5  1  0.982  0.982  0.074  1.0
  Fe  Fe6  1  0.237  0.237  0.458  1.0
  Fe  Fe7  1  0.488  0.488  0.040  1.0
  P  P8  1  0.825  0.825  0.916  1.0
  P  P9  1  0.326  0.326  0.912  1.0
  P  P10  1  0.577  0.577  0.586  1.0
  P  P11  1  0.075  0.075  0.587  1.0
  P  P12  1  0.926  0.423  0.417  1.0
  P  P13  1  0.423  0.926  0.417  1.0
  P  P14  1  0.672  0.177  0.083  1.0
  P  P15  1  0.177  0.672  0.083  1.0
  O  O16  1  0.902  0.902  0.856  1.0
  O  O17  1  0.402  0.402  0.843  1.0
  O  O18  1  0.388  0.190  0.764  1.0
  O  O19  1  0.890  0.689  0.773  1.0
  O  O20  1  0.689  0.890  0.773  1.0
  O  O21  1  0.190  0.388  0.764  1.0
  O  O22  1  0.683  0.185  0.772  1.0
  O  O23  1  0.185  0.683  0.772  1.0
  O  O24  1  0.434  0.935  0.728  1.0
  O  O25  1  0.935  0.434  0.728  1.0
  O  O26  1  0.639  0.441  0.735  1.0
  O  O27  1  0.441  0.639  0.735  1.0
  O  O28  1  0.138  0.938  0.728  1.0
  O  O29  1  0.938  0.138  0.728  1.0
  O  O30  1  0.151  0.151  0.648  1.0
  O  O31  1  0.653  0.653  0.653  1.0
  O  O32  1  0.847  0.348  0.358  1.0
  O  O33  1  0.348  0.847  0.358  1.0
  O  O34  1  0.559  0.862  0.275  1.0
  O  O35  1  0.063  0.357  0.278  1.0
  O  O36  1  0.357  0.063  0.278  1.0
  O  O37  1  0.862  0.559  0.275  1.0
  O  O38  1  0.064  0.064  0.277  1.0
  O  O39  1  0.566  0.566  0.281  1.0
  O  O40  1  0.815  0.815  0.225  1.0
  O  O41  1  0.315  0.315  0.217  1.0
  O  O42  1  0.314  0.607  0.222  1.0
  O  O43  1  0.808  0.112  0.226  1.0
  O  O44  1  0.607  0.314  0.222  1.0
  O  O45  1  0.112  0.808  0.226  1.0
  O  O46  1  0.595  0.100  0.143  1.0
  O  O47  1  0.100  0.595  0.143  1.0
[/CIF]
.
The material described by Mn3Fe(PO4)4 crystallizes in the monoclinic Cm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(20), one O(3), one O(4), and one O(6) atom to form distorted MnO6 pentagonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Mn(3)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Mn site, Mn(2) is bonded to one O(11), one O(18), one O(19), one O(5), one O(7), and one O(8) atom to form distorted MnO6 pentagonal pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Mn(4)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Mn site, Mn(3) is bonded to one O(10), one O(16), two equivalent O(12), and two equivalent O(4) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(14), two equivalent O(19), and two equivalent O(8) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(2)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(17), one O(9), two equivalent O(13), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(15), one O(2), two equivalent O(18), and two equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mn(2)O6 pentagonal pyramids,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 pentagonal pyramid,  a cornercorner with one Mn(4)O6 pentagonal pyramid, corners with two equivalent Mn(1)O6 pentagonal pyramids, and  an edgeedge with one Mn(3)O6 pentagonal pyramid. In the second P site, P(2) is bonded to one O(17), one O(2), and two equivalent O(3) atoms 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 43-44°. In the third P site, P(3) is bonded to one O(10), one O(15), and two equivalent O(7) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Mn(3)O6 pentagonal pyramid, corners with two equivalent Mn(2)O6 pentagonal pyramids, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth P site, P(4) is bonded to one O(14), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Mn(4)O6 pentagonal pyramid, corners with two equivalent Mn(2)O6 pentagonal pyramids, and  an edgeedge with one Mn(4)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. In the fifth P site, P(5) is bonded to one O(11), one O(12), one O(13), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid,  a cornercorner with one Mn(2)O6 pentagonal pyramid,  a cornercorner with one Mn(3)O6 pentagonal pyramid, and  an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the sixth P site, P(6) is bonded to one O(18), one O(19), one O(20), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid,  a cornercorner with one Mn(2)O6 pentagonal pyramid,  a cornercorner with one Mn(4)O6 pentagonal pyramid, and  an edgeedge with one Mn(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to 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 Mn(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.533
_cell_length_b   11.533
_cell_length_c   4.929
_cell_angle_alpha   89.997
_cell_angle_beta   89.997
_cell_angle_gamma   62.837
_symmetry_Int_Tables_number   1
_cell_volume   583.328
_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  0.517  0.016  0.931  1.0
  Mn  Mn1  1  0.016  0.517  0.931  1.0
  Mn  Mn2  1  0.265  0.768  0.569  1.0
  Mn  Mn3  1  0.768  0.265  0.569  1.0
  Mn  Mn4  1  0.732  0.732  0.429  1.0
  Mn  Mn5  1  0.982  0.982  0.074  1.0
  Fe  Fe6  1  0.237  0.237  0.458  1.0
  Fe  Fe7  1  0.488  0.488  0.040  1.0
  P  P8  1  0.825  0.825  0.916  1.0
  P  P9  1  0.326  0.326  0.912  1.0
  P  P10  1  0.577  0.577  0.586  1.0
  P  P11  1  0.075  0.075  0.587  1.0
  P  P12  1  0.926  0.423  0.417  1.0
  P  P13  1  0.423  0.926  0.417  1.0
  P  P14  1  0.672  0.177  0.083  1.0
  P  P15  1  0.177  0.672  0.083  1.0
  O  O16  1  0.902  0.902  0.856  1.0
  O  O17  1  0.402  0.402  0.843  1.0
  O  O18  1  0.388  0.190  0.764  1.0
  O  O19  1  0.890  0.689  0.773  1.0
  O  O20  1  0.689  0.890  0.773  1.0
  O  O21  1  0.190  0.388  0.764  1.0
  O  O22  1  0.683  0.185  0.772  1.0
  O  O23  1  0.185  0.683  0.772  1.0
  O  O24  1  0.434  0.935  0.728  1.0
  O  O25  1  0.935  0.434  0.728  1.0
  O  O26  1  0.639  0.441  0.735  1.0
  O  O27  1  0.441  0.639  0.735  1.0
  O  O28  1  0.138  0.938  0.728  1.0
  O  O29  1  0.938  0.138  0.728  1.0
  O  O30  1  0.151  0.151  0.648  1.0
  O  O31  1  0.653  0.653  0.653  1.0
  O  O32  1  0.847  0.348  0.358  1.0
  O  O33  1  0.348  0.847  0.358  1.0
  O  O34  1  0.559  0.862  0.275  1.0
  O  O35  1  0.063  0.357  0.278  1.0
  O  O36  1  0.357  0.063  0.278  1.0
  O  O37  1  0.862  0.559  0.275  1.0
  O  O38  1  0.064  0.064  0.277  1.0
  O  O39  1  0.566  0.566  0.281  1.0
  O  O40  1  0.815  0.815  0.225  1.0
  O  O41  1  0.315  0.315  0.217  1.0
  O  O42  1  0.314  0.607  0.222  1.0
  O  O43  1  0.808  0.112  0.226  1.0
  O  O44  1  0.607  0.314  0.222  1.0
  O  O45  1  0.112  0.808  0.226  1.0
  O  O46  1  0.595  0.100  0.143  1.0
  O  O47  1  0.100  0.595  0.143  1.0
[/CIF]
.