The material structure described by ReMn2FeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ReO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the second Re site, Re(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form ReO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Re(1)O6 octahedra and corners with four equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Re(2)O6 octahedra and corners with four equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Re(1), one Mn(1), one Mn(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Re(2), one Mn(1), one Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Re(2), one Mn(2), two equivalent Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), two equivalent Mn(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Re(2), one Mn(1), one Mn(2), and one Fe(2) atom to form distorted corner-sharing OMn2FeRe tetrahedra. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Re(1), one Mn(1), one Mn(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Mn2FeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.427
_cell_length_c   7.866
_cell_angle_alpha   90.129
_cell_angle_beta   89.948
_cell_angle_gamma   90.093
_symmetry_Int_Tables_number   1
_cell_volume   226.404
_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  0.009  0.050  0.762  1.0
  Mn  Mn1  1  0.511  0.451  0.256  1.0
  Mn  Mn2  1  0.991  0.950  0.238  1.0
  Mn  Mn3  1  0.489  0.549  0.744  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Re  Re6  1  1.000  0.500  0.500  1.0
  Re  Re7  1  0.500  1.000  1.000  1.0
  O  O8  1  0.165  0.794  0.579  1.0
  O  O9  1  0.670  0.708  0.079  1.0
  O  O10  1  0.835  0.206  0.421  1.0
  O  O11  1  0.331  0.292  0.921  1.0
  O  O12  1  0.192  0.815  0.946  1.0
  O  O13  1  0.693  0.682  0.445  1.0
  O  O14  1  0.808  0.185  0.054  1.0
  O  O15  1  0.307  0.318  0.556  1.0
  O  O16  1  0.623  0.929  0.770  1.0
  O  O17  1  0.126  0.570  0.271  1.0
  O  O18  1  0.377  0.071  0.230  1.0
  O  O19  1  0.874  0.430  0.729  1.0
[/CIF]
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The material structure described by ReMn2FeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ReO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the second Re site, Re(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form ReO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Re(1)O6 octahedra and corners with four equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Re(2)O6 octahedra and corners with four equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Re(1), one Mn(1), one Mn(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Re(2), one Mn(1), one Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Re(2), one Mn(2), two equivalent Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), two equivalent Mn(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Re(2), one Mn(1), one Mn(2), and one Fe(2) atom to form distorted corner-sharing OMn2FeRe tetrahedra. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Re(1), one Mn(1), one Mn(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Mn2FeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.427
_cell_length_c   7.866
_cell_angle_alpha   90.129
_cell_angle_beta   89.948
_cell_angle_gamma   90.093
_symmetry_Int_Tables_number   1
_cell_volume   226.404
_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  0.009  0.050  0.762  1.0
  Mn  Mn1  1  0.511  0.451  0.256  1.0
  Mn  Mn2  1  0.991  0.950  0.238  1.0
  Mn  Mn3  1  0.489  0.549  0.744  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Re  Re6  1  1.000  0.500  0.500  1.0
  Re  Re7  1  0.500  1.000  1.000  1.0
  O  O8  1  0.165  0.794  0.579  1.0
  O  O9  1  0.670  0.708  0.079  1.0
  O  O10  1  0.835  0.206  0.421  1.0
  O  O11  1  0.331  0.292  0.921  1.0
  O  O12  1  0.192  0.815  0.946  1.0
  O  O13  1  0.693  0.682  0.445  1.0
  O  O14  1  0.808  0.185  0.054  1.0
  O  O15  1  0.307  0.318  0.556  1.0
  O  O16  1  0.623  0.929  0.770  1.0
  O  O17  1  0.126  0.570  0.271  1.0
  O  O18  1  0.377  0.071  0.230  1.0
  O  O19  1  0.874  0.430  0.729  1.0
[/CIF]
.