The material structure described by LaReFeO6 crystallizes in the monoclinic Pc space group. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-25°. Fe(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 FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1), one Re(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaFeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.532
_cell_length_c   9.561
_cell_angle_alpha   55.134
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.108
_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
  La  La0  1  0.298  0.237  0.754  1.0
  La  La1  1  0.702  0.237  0.254  1.0
  Fe  Fe2  1  0.755  0.997  0.001  1.0
  Fe  Fe3  1  0.245  0.997  0.501  1.0
  Re  Re4  1  0.761  0.499  0.500  1.0
  Re  Re5  1  0.239  0.499  0.000  1.0
  O  O6  1  0.259  0.312  0.237  1.0
  O  O7  1  0.462  0.216  0.025  1.0
  O  O8  1  0.491  0.742  0.472  1.0
  O  O9  1  0.509  0.742  0.972  1.0
  O  O10  1  0.538  0.216  0.525  1.0
  O  O11  1  0.741  0.312  0.737  1.0
  O  O12  1  0.760  0.660  0.263  1.0
  O  O13  1  0.950  0.810  0.462  1.0
  O  O14  1  0.971  0.267  0.035  1.0
  O  O15  1  0.029  0.267  0.535  1.0
  O  O16  1  0.050  0.810  0.962  1.0
  O  O17  1  0.240  0.660  0.763  1.0
[/CIF]
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The material structure described by LaReFeO6 crystallizes in the monoclinic Pc space group. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-25°. Fe(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 FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent La(1), one Re(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(1), one Re(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaFeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.532
_cell_length_c   9.561
_cell_angle_alpha   55.134
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.108
_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
  La  La0  1  0.298  0.237  0.754  1.0
  La  La1  1  0.702  0.237  0.254  1.0
  Fe  Fe2  1  0.755  0.997  0.001  1.0
  Fe  Fe3  1  0.245  0.997  0.501  1.0
  Re  Re4  1  0.761  0.499  0.500  1.0
  Re  Re5  1  0.239  0.499  0.000  1.0
  O  O6  1  0.259  0.312  0.237  1.0
  O  O7  1  0.462  0.216  0.025  1.0
  O  O8  1  0.491  0.742  0.472  1.0
  O  O9  1  0.509  0.742  0.972  1.0
  O  O10  1  0.538  0.216  0.525  1.0
  O  O11  1  0.741  0.312  0.737  1.0
  O  O12  1  0.760  0.660  0.263  1.0
  O  O13  1  0.950  0.810  0.462  1.0
  O  O14  1  0.971  0.267  0.035  1.0
  O  O15  1  0.029  0.267  0.535  1.0
  O  O16  1  0.050  0.810  0.962  1.0
  O  O17  1  0.240  0.660  0.763  1.0
[/CIF]
.