The material described by TiFeAlO5 crystallizes in the orthorhombic Cmc2_1 space group. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), two equivalent Fe(1), and one Al(1) atom to form distorted OTiAlFe2 trigonal pyramids that share  a cornercorner with one O(5)TiAl2Fe tetrahedra,  a cornercorner with one O(2)Ti2AlFe trigonal pyramid, corners with two equivalent O(1)TiAlFe2 trigonal pyramids, edges with two equivalent O(5)TiAl2Fe tetrahedra, and edges with two equivalent O(2)Ti2AlFe trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ti(1), one Fe(1), and one Al(1) atom to form distorted OTi2AlFe trigonal pyramids that share  a cornercorner with one O(5)TiAl2Fe tetrahedra,  a cornercorner with one O(1)TiAlFe2 trigonal pyramid, corners with two equivalent O(2)Ti2AlFe trigonal pyramids, edges with two equivalent O(5)TiAl2Fe tetrahedra, and edges with two equivalent O(1)TiAlFe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Fe(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Fe(1), and one Al(1) atom. In the fifth O site, O(5) is bonded to one Ti(1), one Fe(1), and two equivalent Al(1) atoms to form distorted OTiAl2Fe tetrahedra that share corners with two equivalent O(5)TiAl2Fe tetrahedra,  a cornercorner with one O(2)Ti2AlFe trigonal pyramid,  a cornercorner with one O(1)TiAlFe2 trigonal pyramid, edges with two equivalent O(2)Ti2AlFe trigonal pyramids, and edges with two equivalent O(1)TiAlFe2 trigonal pyramids. is represented by the CIF card [CIF]
data_TiAlFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   9.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.053
_symmetry_Int_Tables_number   1
_cell_volume   178.139
_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
  Ti  Ti0  1  0.132  0.868  0.065  1.0
  Ti  Ti1  1  0.868  0.132  0.565  1.0
  Al  Al2  1  0.810  0.190  0.251  1.0
  Al  Al3  1  0.190  0.810  0.751  1.0
  Fe  Fe4  1  0.862  0.138  0.930  1.0
  Fe  Fe5  1  0.138  0.862  0.430  1.0
  O  O6  1  0.696  0.304  0.419  1.0
  O  O7  1  0.312  0.688  0.585  1.0
  O  O8  1  0.688  0.312  0.085  1.0
  O  O9  1  0.304  0.696  0.919  1.0
  O  O10  1  0.946  0.054  0.384  1.0
  O  O11  1  0.047  0.953  0.621  1.0
  O  O12  1  0.953  0.047  0.121  1.0
  O  O13  1  0.054  0.946  0.884  1.0
  O  O14  1  0.254  0.746  0.245  1.0
  O  O15  1  0.746  0.254  0.745  1.0
[/CIF]
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The material described by TiFeAlO5 crystallizes in the orthorhombic Cmc2_1 space group. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. Al(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), two equivalent Fe(1), and one Al(1) atom to form distorted OTiAlFe2 trigonal pyramids that share  a cornercorner with one O(5)TiAl2Fe tetrahedra,  a cornercorner with one O(2)Ti2AlFe trigonal pyramid, corners with two equivalent O(1)TiAlFe2 trigonal pyramids, edges with two equivalent O(5)TiAl2Fe tetrahedra, and edges with two equivalent O(2)Ti2AlFe trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ti(1), one Fe(1), and one Al(1) atom to form distorted OTi2AlFe trigonal pyramids that share  a cornercorner with one O(5)TiAl2Fe tetrahedra,  a cornercorner with one O(1)TiAlFe2 trigonal pyramid, corners with two equivalent O(2)Ti2AlFe trigonal pyramids, edges with two equivalent O(5)TiAl2Fe tetrahedra, and edges with two equivalent O(1)TiAlFe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Fe(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Fe(1), and one Al(1) atom. In the fifth O site, O(5) is bonded to one Ti(1), one Fe(1), and two equivalent Al(1) atoms to form distorted OTiAl2Fe tetrahedra that share corners with two equivalent O(5)TiAl2Fe tetrahedra,  a cornercorner with one O(2)Ti2AlFe trigonal pyramid,  a cornercorner with one O(1)TiAlFe2 trigonal pyramid, edges with two equivalent O(2)Ti2AlFe trigonal pyramids, and edges with two equivalent O(1)TiAlFe2 trigonal pyramids. is represented by the CIF card [CIF]
data_TiAlFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   9.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.053
_symmetry_Int_Tables_number   1
_cell_volume   178.139
_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
  Ti  Ti0  1  0.132  0.868  0.065  1.0
  Ti  Ti1  1  0.868  0.132  0.565  1.0
  Al  Al2  1  0.810  0.190  0.251  1.0
  Al  Al3  1  0.190  0.810  0.751  1.0
  Fe  Fe4  1  0.862  0.138  0.930  1.0
  Fe  Fe5  1  0.138  0.862  0.430  1.0
  O  O6  1  0.696  0.304  0.419  1.0
  O  O7  1  0.312  0.688  0.585  1.0
  O  O8  1  0.688  0.312  0.085  1.0
  O  O9  1  0.304  0.696  0.919  1.0
  O  O10  1  0.946  0.054  0.384  1.0
  O  O11  1  0.047  0.953  0.621  1.0
  O  O12  1  0.953  0.047  0.121  1.0
  O  O13  1  0.054  0.946  0.884  1.0
  O  O14  1  0.254  0.746  0.245  1.0
  O  O15  1  0.746  0.254  0.745  1.0
[/CIF]
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