The crystal structure described by Mn2MnReO6 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(3), and two equivalent O(6) atoms to form ReO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the second Re site, Re(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form ReO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 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 40-45°. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 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 39-46°. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. 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(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Re(2), one Mn(3), and one Mn(4) 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(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(2), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded to one Re(2), one Mn(1), one Mn(2), and one Mn(4) atom to form distorted corner-sharing OMn3Re tetrahedra. In the sixth O site, O(6) is bonded to one Re(1), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted corner-sharing OMn3Re tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.454
_cell_length_c   7.831
_cell_angle_alpha   90.354
_cell_angle_beta   89.996
_cell_angle_gamma   89.482
_symmetry_Int_Tables_number   1
_cell_volume   228.845
_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  0.500  1.000  0.500  1.0
  Mn  Mn1  1  1.000  0.955  0.756  1.0
  Mn  Mn2  1  1.000  0.045  0.244  1.0
  Mn  Mn3  1  0.000  0.500  1.000  1.0
  Mn  Mn4  1  0.495  0.551  0.260  1.0
  Mn  Mn5  1  0.505  0.449  0.740  1.0
  Re  Re6  1  1.000  0.500  0.500  1.0
  Re  Re7  1  0.500  1.000  0.000  1.0
  O  O8  1  0.159  0.799  0.425  1.0
  O  O9  1  0.655  0.700  0.925  1.0
  O  O10  1  0.841  0.201  0.575  1.0
  O  O11  1  0.345  0.300  0.075  1.0
  O  O12  1  0.308  0.329  0.444  1.0
  O  O13  1  0.808  0.171  0.944  1.0
  O  O14  1  0.692  0.671  0.556  1.0
  O  O15  1  0.192  0.830  0.056  1.0
  O  O16  1  0.621  0.928  0.233  1.0
  O  O17  1  0.122  0.573  0.733  1.0
  O  O18  1  0.379  0.072  0.767  1.0
  O  O19  1  0.878  0.427  0.267  1.0
[/CIF]
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The crystal structure described by Mn2MnReO6 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(3), and two equivalent O(6) atoms to form ReO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the second Re site, Re(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form ReO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 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 40-45°. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 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 39-46°. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. 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(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Re(2), one Mn(3), and one Mn(4) 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(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Re(2), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded to one Re(2), one Mn(1), one Mn(2), and one Mn(4) atom to form distorted corner-sharing OMn3Re tetrahedra. In the sixth O site, O(6) is bonded to one Re(1), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted corner-sharing OMn3Re tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.454
_cell_length_c   7.831
_cell_angle_alpha   90.354
_cell_angle_beta   89.996
_cell_angle_gamma   89.482
_symmetry_Int_Tables_number   1
_cell_volume   228.845
_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  0.500  1.000  0.500  1.0
  Mn  Mn1  1  1.000  0.955  0.756  1.0
  Mn  Mn2  1  1.000  0.045  0.244  1.0
  Mn  Mn3  1  0.000  0.500  1.000  1.0
  Mn  Mn4  1  0.495  0.551  0.260  1.0
  Mn  Mn5  1  0.505  0.449  0.740  1.0
  Re  Re6  1  1.000  0.500  0.500  1.0
  Re  Re7  1  0.500  1.000  0.000  1.0
  O  O8  1  0.159  0.799  0.425  1.0
  O  O9  1  0.655  0.700  0.925  1.0
  O  O10  1  0.841  0.201  0.575  1.0
  O  O11  1  0.345  0.300  0.075  1.0
  O  O12  1  0.308  0.329  0.444  1.0
  O  O13  1  0.808  0.171  0.944  1.0
  O  O14  1  0.692  0.671  0.556  1.0
  O  O15  1  0.192  0.830  0.056  1.0
  O  O16  1  0.621  0.928  0.233  1.0
  O  O17  1  0.122  0.573  0.733  1.0
  O  O18  1  0.379  0.072  0.767  1.0
  O  O19  1  0.878  0.427  0.267  1.0
[/CIF]
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