The crystal structure described by Mn2MnReO6 crystallizes in the monoclinic P2_1 space group. Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ReO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(6) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Re(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted corner-sharing OMn3Re tetrahedra. In the sixth O site, O(6) is bonded to one Re(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OMn3Re tetrahedra. is represented by the CIF card [CIF]
data_Mn3ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.347
_cell_length_b   5.457
_cell_length_c   7.862
_cell_angle_alpha   90.002
_cell_angle_beta   90.009
_cell_angle_gamma   90.063
_symmetry_Int_Tables_number   1
_cell_volume   229.381
_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  0.501  0.001  0.503  1.0
  Mn  Mn1  1  0.998  0.501  0.997  1.0
  Mn  Mn2  1  0.002  0.956  0.757  1.0
  Mn  Mn3  1  0.498  0.456  0.743  1.0
  Mn  Mn4  1  0.494  0.549  0.258  1.0
  Mn  Mn5  1  0.006  0.049  0.242  1.0
  Re  Re6  1  0.997  0.501  0.499  1.0
  Re  Re7  1  0.503  0.001  0.002  1.0
  O  O8  1  0.157  0.797  0.425  1.0
  O  O9  1  0.656  0.700  0.924  1.0
  O  O10  1  0.844  0.200  0.576  1.0
  O  O11  1  0.343  0.297  0.075  1.0
  O  O12  1  0.304  0.325  0.442  1.0
  O  O13  1  0.817  0.165  0.948  1.0
  O  O14  1  0.684  0.664  0.552  1.0
  O  O15  1  0.196  0.825  0.058  1.0
  O  O16  1  0.623  0.928  0.233  1.0
  O  O17  1  0.119  0.577  0.732  1.0
  O  O18  1  0.381  0.077  0.768  1.0
  O  O19  1  0.877  0.428  0.267  1.0
[/CIF]
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The crystal structure described by Mn2MnReO6 crystallizes in the monoclinic P2_1 space group. Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ReO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), and two equivalent O(6) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Re(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted corner-sharing OMn3Re tetrahedra. In the sixth O site, O(6) is bonded to one Re(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OMn3Re tetrahedra. is represented by the CIF card [CIF]
data_Mn3ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.347
_cell_length_b   5.457
_cell_length_c   7.862
_cell_angle_alpha   90.002
_cell_angle_beta   90.009
_cell_angle_gamma   90.063
_symmetry_Int_Tables_number   1
_cell_volume   229.381
_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  0.501  0.001  0.503  1.0
  Mn  Mn1  1  0.998  0.501  0.997  1.0
  Mn  Mn2  1  0.002  0.956  0.757  1.0
  Mn  Mn3  1  0.498  0.456  0.743  1.0
  Mn  Mn4  1  0.494  0.549  0.258  1.0
  Mn  Mn5  1  0.006  0.049  0.242  1.0
  Re  Re6  1  0.997  0.501  0.499  1.0
  Re  Re7  1  0.503  0.001  0.002  1.0
  O  O8  1  0.157  0.797  0.425  1.0
  O  O9  1  0.656  0.700  0.924  1.0
  O  O10  1  0.844  0.200  0.576  1.0
  O  O11  1  0.343  0.297  0.075  1.0
  O  O12  1  0.304  0.325  0.442  1.0
  O  O13  1  0.817  0.165  0.948  1.0
  O  O14  1  0.684  0.664  0.552  1.0
  O  O15  1  0.196  0.825  0.058  1.0
  O  O16  1  0.623  0.928  0.233  1.0
  O  O17  1  0.119  0.577  0.732  1.0
  O  O18  1  0.381  0.077  0.768  1.0
  O  O19  1  0.877  0.428  0.267  1.0
[/CIF]
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