The compound described by Lu2Fe3O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted LuO6 octahedra that share corners with three equivalent Fe(1)O5 trigonal bipyramids, corners with three equivalent Fe(2)O5 trigonal bipyramids, and edges with six equivalent Lu(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and four equivalent O(2) atoms to form FeO5 trigonal bipyramids that share corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Fe(1)O5 trigonal bipyramids, and edges with three equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and three equivalent O(4) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent Lu(1)O6 octahedra and corners with six equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Lu(1) and one Fe(2) atom to form a mixture of corner and edge-sharing OLu3Fe tetrahedra. In the second O site, O(2) is bonded to four equivalent Fe(1) atoms to form OFe4 trigonal pyramids that share corners with four equivalent O(3)Lu3Fe tetrahedra, corners with six equivalent O(2)Fe4 trigonal pyramids, and edges with three equivalent O(2)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Lu(1) and one Fe(1) atom to form distorted OLu3Fe tetrahedra that share corners with three equivalent O(1)Lu3Fe tetrahedra, corners with six equivalent O(3)Lu3Fe tetrahedra, corners with four equivalent O(2)Fe4 trigonal pyramids, and edges with three equivalent O(1)Lu3Fe tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2Fe3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.463
_cell_length_b   3.463
_cell_length_c   28.871
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.875
_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  0.333  0.667  0.148  1.0
  Lu  Lu1  1  0.667  0.333  0.852  1.0
  Lu  Lu2  1  0.667  0.333  0.648  1.0
  Lu  Lu3  1  0.333  0.667  0.352  1.0
  Fe  Fe4  1  0.333  0.667  0.543  1.0
  Fe  Fe5  1  0.667  0.333  0.457  1.0
  Fe  Fe6  1  0.667  0.333  0.043  1.0
  Fe  Fe7  1  0.333  0.667  0.957  1.0
  Fe  Fe8  1  0.000  0.000  0.250  1.0
  Fe  Fe9  1  0.000  0.000  0.750  1.0
  O  O10  1  0.000  0.000  0.180  1.0
  O  O11  1  0.000  0.000  0.820  1.0
  O  O12  1  0.000  0.000  0.680  1.0
  O  O13  1  0.000  0.000  0.320  1.0
  O  O14  1  0.333  0.667  0.033  1.0
  O  O15  1  0.667  0.333  0.967  1.0
  O  O16  1  0.667  0.333  0.533  1.0
  O  O17  1  0.333  0.667  0.467  1.0
  O  O18  1  0.333  0.667  0.610  1.0
  O  O19  1  0.667  0.333  0.390  1.0
  O  O20  1  0.667  0.333  0.110  1.0
  O  O21  1  0.333  0.667  0.890  1.0
  O  O22  1  0.333  0.667  0.250  1.0
  O  O23  1  0.667  0.333  0.750  1.0
[/CIF]
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The compound described by Lu2Fe3O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted LuO6 octahedra that share corners with three equivalent Fe(1)O5 trigonal bipyramids, corners with three equivalent Fe(2)O5 trigonal bipyramids, and edges with six equivalent Lu(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and four equivalent O(2) atoms to form FeO5 trigonal bipyramids that share corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Fe(1)O5 trigonal bipyramids, and edges with three equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and three equivalent O(4) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent Lu(1)O6 octahedra and corners with six equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Lu(1) and one Fe(2) atom to form a mixture of corner and edge-sharing OLu3Fe tetrahedra. In the second O site, O(2) is bonded to four equivalent Fe(1) atoms to form OFe4 trigonal pyramids that share corners with four equivalent O(3)Lu3Fe tetrahedra, corners with six equivalent O(2)Fe4 trigonal pyramids, and edges with three equivalent O(2)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Lu(1) and one Fe(1) atom to form distorted OLu3Fe tetrahedra that share corners with three equivalent O(1)Lu3Fe tetrahedra, corners with six equivalent O(3)Lu3Fe tetrahedra, corners with four equivalent O(2)Fe4 trigonal pyramids, and edges with three equivalent O(1)Lu3Fe tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2Fe3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.463
_cell_length_b   3.463
_cell_length_c   28.871
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   299.875
_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  0.333  0.667  0.148  1.0
  Lu  Lu1  1  0.667  0.333  0.852  1.0
  Lu  Lu2  1  0.667  0.333  0.648  1.0
  Lu  Lu3  1  0.333  0.667  0.352  1.0
  Fe  Fe4  1  0.333  0.667  0.543  1.0
  Fe  Fe5  1  0.667  0.333  0.457  1.0
  Fe  Fe6  1  0.667  0.333  0.043  1.0
  Fe  Fe7  1  0.333  0.667  0.957  1.0
  Fe  Fe8  1  0.000  0.000  0.250  1.0
  Fe  Fe9  1  0.000  0.000  0.750  1.0
  O  O10  1  0.000  0.000  0.180  1.0
  O  O11  1  0.000  0.000  0.820  1.0
  O  O12  1  0.000  0.000  0.680  1.0
  O  O13  1  0.000  0.000  0.320  1.0
  O  O14  1  0.333  0.667  0.033  1.0
  O  O15  1  0.667  0.333  0.967  1.0
  O  O16  1  0.667  0.333  0.533  1.0
  O  O17  1  0.333  0.667  0.467  1.0
  O  O18  1  0.333  0.667  0.610  1.0
  O  O19  1  0.667  0.333  0.390  1.0
  O  O20  1  0.667  0.333  0.110  1.0
  O  O21  1  0.333  0.667  0.890  1.0
  O  O22  1  0.333  0.667  0.250  1.0
  O  O23  1  0.667  0.333  0.750  1.0
[/CIF]
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