The material structure described by Ca2ReMnO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Mn(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Re(1), and one Mn(1) atom to form distorted corner-sharing OCa2MnRe tetrahedra. is represented by the CIF file [CIF]
data_Ca2MnReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.610
_cell_length_c   7.724
_cell_angle_alpha   90.000
_cell_angle_beta   90.625
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.274
_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
  Ca  Ca0  1  0.988  0.057  0.754  1.0
  Ca  Ca1  1  0.488  0.443  0.254  1.0
  Ca  Ca2  1  0.012  0.943  0.245  1.0
  Ca  Ca3  1  0.512  0.557  0.745  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  O  O6  1  0.821  0.782  0.550  1.0
  O  O7  1  0.321  0.718  0.050  1.0
  O  O8  1  0.179  0.218  0.450  1.0
  O  O9  1  0.679  0.282  0.950  1.0
  O  O10  1  0.706  0.307  0.547  1.0
  O  O11  1  0.206  0.193  0.047  1.0
  O  O12  1  0.294  0.693  0.453  1.0
  O  O13  1  0.794  0.807  0.953  1.0
  O  O14  1  0.094  0.469  0.745  1.0
  O  O15  1  0.594  0.031  0.245  1.0
  O  O16  1  0.906  0.531  0.255  1.0
  O  O17  1  0.406  0.969  0.755  1.0
  Re  Re18  1  0.000  0.500  0.500  1.0
  Re  Re19  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Ca2ReMnO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Mn(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Re(1), and one Mn(1) atom to form distorted corner-sharing OCa2MnRe tetrahedra. is represented by the CIF file [CIF]
data_Ca2MnReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.610
_cell_length_c   7.724
_cell_angle_alpha   90.000
_cell_angle_beta   90.625
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.274
_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
  Ca  Ca0  1  0.988  0.057  0.754  1.0
  Ca  Ca1  1  0.488  0.443  0.254  1.0
  Ca  Ca2  1  0.012  0.943  0.245  1.0
  Ca  Ca3  1  0.512  0.557  0.745  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  O  O6  1  0.821  0.782  0.550  1.0
  O  O7  1  0.321  0.718  0.050  1.0
  O  O8  1  0.179  0.218  0.450  1.0
  O  O9  1  0.679  0.282  0.950  1.0
  O  O10  1  0.706  0.307  0.547  1.0
  O  O11  1  0.206  0.193  0.047  1.0
  O  O12  1  0.294  0.693  0.453  1.0
  O  O13  1  0.794  0.807  0.953  1.0
  O  O14  1  0.094  0.469  0.745  1.0
  O  O15  1  0.594  0.031  0.245  1.0
  O  O16  1  0.906  0.531  0.255  1.0
  O  O17  1  0.406  0.969  0.755  1.0
  Re  Re18  1  0.000  0.500  0.500  1.0
  Re  Re19  1  0.500  0.000  0.000  1.0
[/CIF]
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