The crystal structure described by Mn2FeO6 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form MnO6 octahedra that share  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(9) atoms to form MnO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. 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(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(9) atoms to form FeO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(12) atoms to form FeO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(5), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(5), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(5), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Mn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.910
_cell_length_c   14.298
_cell_angle_alpha   89.287
_cell_angle_beta   89.450
_cell_angle_gamma   60.620
_symmetry_Int_Tables_number   1
_cell_volume   431.715
_cell_formula_units_Z   4
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  0.663  0.668  0.833  1.0
  Mn  Mn1  1  0.832  0.834  0.667  1.0
  Mn  Mn2  1  0.333  0.834  0.666  1.0
  Mn  Mn3  1  0.667  0.166  0.334  1.0
  Mn  Mn4  1  0.168  0.166  0.333  1.0
  Mn  Mn5  1  0.337  0.332  0.167  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.167  0.667  0.333  1.0
  Fe  Fe9  1  0.833  0.333  0.667  1.0
  Fe  Fe10  1  0.000  0.500  0.000  1.0
  Fe  Fe11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.144  0.711  0.589  1.0
  O  O13  1  0.710  0.139  0.587  1.0
  O  O14  1  0.955  0.529  0.747  1.0
  O  O15  1  0.519  0.958  0.744  1.0
  O  O16  1  0.664  0.673  0.599  1.0
  O  O17  1  0.850  0.859  0.413  1.0
  O  O18  1  0.514  0.528  0.746  1.0
  O  O19  1  0.002  0.993  0.735  1.0
  O  O20  1  0.336  0.327  0.401  1.0
  O  O21  1  0.150  0.141  0.587  1.0
  O  O22  1  0.486  0.472  0.254  1.0
  O  O23  1  0.481  0.042  0.256  1.0
  O  O24  1  0.045  0.471  0.253  1.0
  O  O25  1  0.198  0.620  0.081  1.0
  O  O26  1  0.629  0.193  0.079  1.0
  O  O27  1  0.856  0.289  0.411  1.0
  O  O28  1  0.290  0.861  0.413  1.0
  O  O29  1  0.200  0.175  0.082  1.0
  O  O30  1  0.341  0.334  0.931  1.0
  O  O31  1  0.998  0.007  0.265  1.0
  O  O32  1  0.659  0.666  0.069  1.0
  O  O33  1  0.800  0.825  0.918  1.0
  O  O34  1  0.371  0.807  0.921  1.0
  O  O35  1  0.802  0.380  0.919  1.0
[/CIF]
.
The crystal structure described by Mn2FeO6 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form MnO6 octahedra that share  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(9) atoms to form MnO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. 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(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(9) atoms to form FeO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(12) atoms to form FeO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(5), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(5), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(5), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Mn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.910
_cell_length_c   14.298
_cell_angle_alpha   89.287
_cell_angle_beta   89.450
_cell_angle_gamma   60.620
_symmetry_Int_Tables_number   1
_cell_volume   431.715
_cell_formula_units_Z   4
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  0.663  0.668  0.833  1.0
  Mn  Mn1  1  0.832  0.834  0.667  1.0
  Mn  Mn2  1  0.333  0.834  0.666  1.0
  Mn  Mn3  1  0.667  0.166  0.334  1.0
  Mn  Mn4  1  0.168  0.166  0.333  1.0
  Mn  Mn5  1  0.337  0.332  0.167  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.167  0.667  0.333  1.0
  Fe  Fe9  1  0.833  0.333  0.667  1.0
  Fe  Fe10  1  0.000  0.500  0.000  1.0
  Fe  Fe11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.144  0.711  0.589  1.0
  O  O13  1  0.710  0.139  0.587  1.0
  O  O14  1  0.955  0.529  0.747  1.0
  O  O15  1  0.519  0.958  0.744  1.0
  O  O16  1  0.664  0.673  0.599  1.0
  O  O17  1  0.850  0.859  0.413  1.0
  O  O18  1  0.514  0.528  0.746  1.0
  O  O19  1  0.002  0.993  0.735  1.0
  O  O20  1  0.336  0.327  0.401  1.0
  O  O21  1  0.150  0.141  0.587  1.0
  O  O22  1  0.486  0.472  0.254  1.0
  O  O23  1  0.481  0.042  0.256  1.0
  O  O24  1  0.045  0.471  0.253  1.0
  O  O25  1  0.198  0.620  0.081  1.0
  O  O26  1  0.629  0.193  0.079  1.0
  O  O27  1  0.856  0.289  0.411  1.0
  O  O28  1  0.290  0.861  0.413  1.0
  O  O29  1  0.200  0.175  0.082  1.0
  O  O30  1  0.341  0.334  0.931  1.0
  O  O31  1  0.998  0.007  0.265  1.0
  O  O32  1  0.659  0.666  0.069  1.0
  O  O33  1  0.800  0.825  0.918  1.0
  O  O34  1  0.371  0.807  0.921  1.0
  O  O35  1  0.802  0.380  0.919  1.0
[/CIF]
.