The material described by TmFeO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Tm site, Tm(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent Fe(1)O5 trigonal bipyramids and edges with three equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Tm(2)O7 pentagonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Tm(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Tm(2), two equivalent Tm(1), and one Fe(1) atom to form distorted OTm3Fe tetrahedra that share corners with four equivalent O(2)Tm3Fe tetrahedra, corners with six equivalent O(1)Tm3Fe tetrahedra, corners with four equivalent O(3)TmFe3 trigonal pyramids, edges with three equivalent O(2)Tm3Fe tetrahedra, and  an edgeedge with one O(4)TmFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Tm(2), two equivalent Tm(1), and one Fe(1) atom to form OTm3Fe tetrahedra that share corners with four equivalent O(1)Tm3Fe tetrahedra, corners with six equivalent O(2)Tm3Fe tetrahedra, corners with two equivalent O(4)TmFe3 trigonal pyramids, edges with three equivalent O(1)Tm3Fe tetrahedra, and edges with two equivalent O(3)TmFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Tm(1) and three equivalent Fe(1) atoms to form OTmFe3 trigonal pyramids that share corners with six equivalent O(1)Tm3Fe tetrahedra, corners with three equivalent O(3)TmFe3 trigonal pyramids, corners with three equivalent O(4)TmFe3 trigonal pyramids, and edges with three equivalent O(2)Tm3Fe tetrahedra. In the fourth O site, O(4) is bonded to one Tm(2) and three equivalent Fe(1) atoms to form OTmFe3 trigonal pyramids that share corners with six equivalent O(2)Tm3Fe tetrahedra, corners with six equivalent O(3)TmFe3 trigonal pyramids, and edges with three equivalent O(1)Tm3Fe tetrahedra. is represented by the CIF card [CIF]
data_TmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.010
_cell_length_c   11.617
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   363.351
_cell_formula_units_Z   6
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
  Tm  Tm0  1  0.667  0.333  0.732  1.0
  Tm  Tm1  1  0.667  0.333  0.232  1.0
  Tm  Tm2  1  0.000  1.000  0.277  1.0
  Tm  Tm3  1  0.333  0.667  0.232  1.0
  Tm  Tm4  1  0.000  1.000  0.777  1.0
  Tm  Tm5  1  0.333  0.667  0.732  1.0
  Fe  Fe6  1  0.334  1.000  0.001  1.0
  Fe  Fe7  1  1.000  0.334  0.001  1.0
  Fe  Fe8  1  0.000  0.666  0.501  1.0
  Fe  Fe9  1  0.666  0.000  0.501  1.0
  Fe  Fe10  1  0.666  0.666  0.001  1.0
  Fe  Fe11  1  0.334  0.334  0.501  1.0
  O  O12  1  0.000  0.363  0.837  1.0
  O  O13  1  0.304  0.304  0.667  1.0
  O  O14  1  0.667  0.333  0.023  1.0
  O  O15  1  1.000  0.696  0.667  1.0
  O  O16  1  0.667  0.333  0.523  1.0
  O  O17  1  0.000  0.000  0.475  1.0
  O  O18  1  0.363  0.000  0.837  1.0
  O  O19  1  0.333  0.667  0.523  1.0
  O  O20  1  0.304  0.000  0.167  1.0
  O  O21  1  0.637  1.000  0.337  1.0
  O  O22  1  0.637  0.637  0.837  1.0
  O  O23  1  0.363  0.363  0.337  1.0
  O  O24  1  1.000  0.637  0.337  1.0
  O  O25  1  0.000  0.304  0.167  1.0
  O  O26  1  0.696  1.000  0.667  1.0
  O  O27  1  0.696  0.696  0.167  1.0
  O  O28  1  1.000  0.000  0.975  1.0
  O  O29  1  0.333  0.667  0.023  1.0
[/CIF]
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The material described by TmFeO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Tm site, Tm(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent Fe(1)O5 trigonal bipyramids and edges with three equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Tm(2)O7 pentagonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Tm(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Tm(2), two equivalent Tm(1), and one Fe(1) atom to form distorted OTm3Fe tetrahedra that share corners with four equivalent O(2)Tm3Fe tetrahedra, corners with six equivalent O(1)Tm3Fe tetrahedra, corners with four equivalent O(3)TmFe3 trigonal pyramids, edges with three equivalent O(2)Tm3Fe tetrahedra, and  an edgeedge with one O(4)TmFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Tm(2), two equivalent Tm(1), and one Fe(1) atom to form OTm3Fe tetrahedra that share corners with four equivalent O(1)Tm3Fe tetrahedra, corners with six equivalent O(2)Tm3Fe tetrahedra, corners with two equivalent O(4)TmFe3 trigonal pyramids, edges with three equivalent O(1)Tm3Fe tetrahedra, and edges with two equivalent O(3)TmFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Tm(1) and three equivalent Fe(1) atoms to form OTmFe3 trigonal pyramids that share corners with six equivalent O(1)Tm3Fe tetrahedra, corners with three equivalent O(3)TmFe3 trigonal pyramids, corners with three equivalent O(4)TmFe3 trigonal pyramids, and edges with three equivalent O(2)Tm3Fe tetrahedra. In the fourth O site, O(4) is bonded to one Tm(2) and three equivalent Fe(1) atoms to form OTmFe3 trigonal pyramids that share corners with six equivalent O(2)Tm3Fe tetrahedra, corners with six equivalent O(3)TmFe3 trigonal pyramids, and edges with three equivalent O(1)Tm3Fe tetrahedra. is represented by the CIF card [CIF]
data_TmFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.010
_cell_length_b   6.010
_cell_length_c   11.617
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   363.351
_cell_formula_units_Z   6
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
  Tm  Tm0  1  0.667  0.333  0.732  1.0
  Tm  Tm1  1  0.667  0.333  0.232  1.0
  Tm  Tm2  1  0.000  1.000  0.277  1.0
  Tm  Tm3  1  0.333  0.667  0.232  1.0
  Tm  Tm4  1  0.000  1.000  0.777  1.0
  Tm  Tm5  1  0.333  0.667  0.732  1.0
  Fe  Fe6  1  0.334  1.000  0.001  1.0
  Fe  Fe7  1  1.000  0.334  0.001  1.0
  Fe  Fe8  1  0.000  0.666  0.501  1.0
  Fe  Fe9  1  0.666  0.000  0.501  1.0
  Fe  Fe10  1  0.666  0.666  0.001  1.0
  Fe  Fe11  1  0.334  0.334  0.501  1.0
  O  O12  1  0.000  0.363  0.837  1.0
  O  O13  1  0.304  0.304  0.667  1.0
  O  O14  1  0.667  0.333  0.023  1.0
  O  O15  1  1.000  0.696  0.667  1.0
  O  O16  1  0.667  0.333  0.523  1.0
  O  O17  1  0.000  0.000  0.475  1.0
  O  O18  1  0.363  0.000  0.837  1.0
  O  O19  1  0.333  0.667  0.523  1.0
  O  O20  1  0.304  0.000  0.167  1.0
  O  O21  1  0.637  1.000  0.337  1.0
  O  O22  1  0.637  0.637  0.837  1.0
  O  O23  1  0.363  0.363  0.337  1.0
  O  O24  1  1.000  0.637  0.337  1.0
  O  O25  1  0.000  0.304  0.167  1.0
  O  O26  1  0.696  1.000  0.667  1.0
  O  O27  1  0.696  0.696  0.167  1.0
  O  O28  1  1.000  0.000  0.975  1.0
  O  O29  1  0.333  0.667  0.023  1.0
[/CIF]
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