The compound described by Lu2FeCoO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 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 37-40°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 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 36-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Lu(1), one Lu(2), one Fe(1), and one Co(2) atom to form distorted corner-sharing OLu2FeCo trigonal pyramids. In the second O site, O(2) is bonded to one Lu(1), one Lu(2), one Fe(2), and one Co(1) atom to form distorted corner-sharing OLu2FeCo trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Lu(1), two equivalent Lu(2), one Fe(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Lu(2), two equivalent Lu(1), one Fe(2), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Lu(1), two equivalent Lu(2), one Fe(2), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Lu(2), two equivalent Lu(1), one Fe(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_Lu2FeCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.191
_cell_length_c   7.506
_cell_angle_alpha   90.723
_cell_angle_beta   90.086
_cell_angle_gamma   91.126
_symmetry_Int_Tables_number   1
_cell_volume   216.545
_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
  Lu  Lu0  1  0.422  0.476  0.752  1.0
  Lu  Lu1  1  0.074  0.977  0.249  1.0
  Lu  Lu2  1  0.578  0.524  0.248  1.0
  Lu  Lu3  1  0.926  0.023  0.751  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.046  0.625  0.757  1.0
  O  O9  1  0.456  0.122  0.252  1.0
  O  O10  1  0.954  0.375  0.243  1.0
  O  O11  1  0.544  0.878  0.748  1.0
  O  O12  1  0.187  0.195  0.564  1.0
  O  O13  1  0.301  0.686  0.061  1.0
  O  O14  1  0.813  0.805  0.436  1.0
  O  O15  1  0.699  0.314  0.939  1.0
  O  O16  1  0.193  0.198  0.939  1.0
  O  O17  1  0.312  0.695  0.439  1.0
  O  O18  1  0.807  0.802  0.061  1.0
  O  O19  1  0.688  0.305  0.561  1.0
[/CIF]
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The compound described by Lu2FeCoO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 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 37-40°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 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 36-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Lu(1), one Lu(2), one Fe(1), and one Co(2) atom to form distorted corner-sharing OLu2FeCo trigonal pyramids. In the second O site, O(2) is bonded to one Lu(1), one Lu(2), one Fe(2), and one Co(1) atom to form distorted corner-sharing OLu2FeCo trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Lu(1), two equivalent Lu(2), one Fe(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Lu(2), two equivalent Lu(1), one Fe(2), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Lu(1), two equivalent Lu(2), one Fe(2), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Lu(2), two equivalent Lu(1), one Fe(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_Lu2FeCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.191
_cell_length_c   7.506
_cell_angle_alpha   90.723
_cell_angle_beta   90.086
_cell_angle_gamma   91.126
_symmetry_Int_Tables_number   1
_cell_volume   216.545
_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
  Lu  Lu0  1  0.422  0.476  0.752  1.0
  Lu  Lu1  1  0.074  0.977  0.249  1.0
  Lu  Lu2  1  0.578  0.524  0.248  1.0
  Lu  Lu3  1  0.926  0.023  0.751  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.046  0.625  0.757  1.0
  O  O9  1  0.456  0.122  0.252  1.0
  O  O10  1  0.954  0.375  0.243  1.0
  O  O11  1  0.544  0.878  0.748  1.0
  O  O12  1  0.187  0.195  0.564  1.0
  O  O13  1  0.301  0.686  0.061  1.0
  O  O14  1  0.813  0.805  0.436  1.0
  O  O15  1  0.699  0.314  0.939  1.0
  O  O16  1  0.193  0.198  0.939  1.0
  O  O17  1  0.312  0.695  0.439  1.0
  O  O18  1  0.807  0.802  0.061  1.0
  O  O19  1  0.688  0.305  0.561  1.0
[/CIF]
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