The material structure described by Tm2TiO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form distorted TmO6 octahedra that share corners with two equivalent Tm(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Tm(2)O6 octahedra, and edges with four equivalent Tm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the second Tm site, Tm(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TmO6 octahedra that share corners with two equivalent Tm(1)O6 octahedra, corners with two equivalent Tm(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Tm(1)O6 octahedra, and edges with two equivalent Tm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. Ti(1) is bonded to one O(3), one O(4), one O(5), and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, corners with four equivalent Tm(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-66°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1) and two equivalent Tm(2) atoms to form OTm4 tetrahedra that share corners with two equivalent O(3)Tm3Ti tetrahedra, corners with four equivalent O(4)Tm3Ti tetrahedra, corners with four equivalent O(1)Tm4 tetrahedra,  an edgeedge with one O(4)Tm3Ti tetrahedra, and edges with two equivalent O(3)Tm3Ti tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Tm(1), two equivalent Tm(2), and one Ti(1) atom to form OTm3Ti tetrahedra that share corners with two equivalent O(3)Tm3Ti tetrahedra, corners with two equivalent O(1)Tm4 tetrahedra, corners with four equivalent O(4)Tm3Ti tetrahedra, and edges with two equivalent O(1)Tm4 tetrahedra. In the fourth O site, O(4) is bonded to three equivalent Tm(1) and one Ti(1) atom to form OTm3Ti tetrahedra that share corners with two equivalent O(4)Tm3Ti tetrahedra, corners with four equivalent O(3)Tm3Ti tetrahedra, corners with four equivalent O(1)Tm4 tetrahedra,  an edgeedge with one O(1)Tm4 tetrahedra, and edges with two equivalent O(4)Tm3Ti tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Tm(2) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.591
_cell_length_b   7.404
_cell_length_c   15.352
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   408.162
_cell_formula_units_Z   4
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  0.250  0.101  0.084  1.0
  Tm  Tm1  1  0.250  0.160  0.738  1.0
  Tm  Tm2  1  0.750  0.340  0.238  1.0
  Tm  Tm3  1  0.750  0.399  0.584  1.0
  Tm  Tm4  1  0.250  0.601  0.416  1.0
  Tm  Tm5  1  0.250  0.660  0.762  1.0
  Tm  Tm6  1  0.750  0.840  0.262  1.0
  Tm  Tm7  1  0.750  0.899  0.916  1.0
  Ti  Ti8  1  0.250  0.116  0.423  1.0
  Ti  Ti9  1  0.750  0.384  0.923  1.0
  Ti  Ti10  1  0.250  0.616  0.077  1.0
  Ti  Ti11  1  0.750  0.884  0.577  1.0
  O  O12  1  0.750  0.072  0.175  1.0
  O  O13  1  0.750  0.075  0.453  1.0
  O  O14  1  0.750  0.120  0.649  1.0
  O  O15  1  0.750  0.155  0.996  1.0
  O  O16  1  0.250  0.251  0.322  1.0
  O  O17  1  0.750  0.249  0.822  1.0
  O  O18  1  0.250  0.345  0.496  1.0
  O  O19  1  0.250  0.380  0.149  1.0
  O  O20  1  0.250  0.425  0.953  1.0
  O  O21  1  0.250  0.428  0.675  1.0
  O  O22  1  0.750  0.572  0.325  1.0
  O  O23  1  0.750  0.575  0.047  1.0
  O  O24  1  0.750  0.620  0.851  1.0
  O  O25  1  0.750  0.655  0.504  1.0
  O  O26  1  0.250  0.751  0.178  1.0
  O  O27  1  0.750  0.749  0.678  1.0
  O  O28  1  0.250  0.845  0.004  1.0
  O  O29  1  0.250  0.880  0.351  1.0
  O  O30  1  0.250  0.925  0.547  1.0
  O  O31  1  0.250  0.928  0.825  1.0
[/CIF]
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The material structure described by Tm2TiO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form distorted TmO6 octahedra that share corners with two equivalent Tm(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Tm(2)O6 octahedra, and edges with four equivalent Tm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the second Tm site, Tm(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TmO6 octahedra that share corners with two equivalent Tm(1)O6 octahedra, corners with two equivalent Tm(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Tm(1)O6 octahedra, and edges with two equivalent Tm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. Ti(1) is bonded to one O(3), one O(4), one O(5), and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Tm(1)O6 octahedra, corners with four equivalent Tm(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-66°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tm(1) and two equivalent Tm(2) atoms to form OTm4 tetrahedra that share corners with two equivalent O(3)Tm3Ti tetrahedra, corners with four equivalent O(4)Tm3Ti tetrahedra, corners with four equivalent O(1)Tm4 tetrahedra,  an edgeedge with one O(4)Tm3Ti tetrahedra, and edges with two equivalent O(3)Tm3Ti tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Tm(1), two equivalent Tm(2), and one Ti(1) atom to form OTm3Ti tetrahedra that share corners with two equivalent O(3)Tm3Ti tetrahedra, corners with two equivalent O(1)Tm4 tetrahedra, corners with four equivalent O(4)Tm3Ti tetrahedra, and edges with two equivalent O(1)Tm4 tetrahedra. In the fourth O site, O(4) is bonded to three equivalent Tm(1) and one Ti(1) atom to form OTm3Ti tetrahedra that share corners with two equivalent O(4)Tm3Ti tetrahedra, corners with four equivalent O(3)Tm3Ti tetrahedra, corners with four equivalent O(1)Tm4 tetrahedra,  an edgeedge with one O(1)Tm4 tetrahedra, and edges with two equivalent O(4)Tm3Ti tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Tm(2) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.591
_cell_length_b   7.404
_cell_length_c   15.352
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   408.162
_cell_formula_units_Z   4
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  0.250  0.101  0.084  1.0
  Tm  Tm1  1  0.250  0.160  0.738  1.0
  Tm  Tm2  1  0.750  0.340  0.238  1.0
  Tm  Tm3  1  0.750  0.399  0.584  1.0
  Tm  Tm4  1  0.250  0.601  0.416  1.0
  Tm  Tm5  1  0.250  0.660  0.762  1.0
  Tm  Tm6  1  0.750  0.840  0.262  1.0
  Tm  Tm7  1  0.750  0.899  0.916  1.0
  Ti  Ti8  1  0.250  0.116  0.423  1.0
  Ti  Ti9  1  0.750  0.384  0.923  1.0
  Ti  Ti10  1  0.250  0.616  0.077  1.0
  Ti  Ti11  1  0.750  0.884  0.577  1.0
  O  O12  1  0.750  0.072  0.175  1.0
  O  O13  1  0.750  0.075  0.453  1.0
  O  O14  1  0.750  0.120  0.649  1.0
  O  O15  1  0.750  0.155  0.996  1.0
  O  O16  1  0.250  0.251  0.322  1.0
  O  O17  1  0.750  0.249  0.822  1.0
  O  O18  1  0.250  0.345  0.496  1.0
  O  O19  1  0.250  0.380  0.149  1.0
  O  O20  1  0.250  0.425  0.953  1.0
  O  O21  1  0.250  0.428  0.675  1.0
  O  O22  1  0.750  0.572  0.325  1.0
  O  O23  1  0.750  0.575  0.047  1.0
  O  O24  1  0.750  0.620  0.851  1.0
  O  O25  1  0.750  0.655  0.504  1.0
  O  O26  1  0.250  0.751  0.178  1.0
  O  O27  1  0.750  0.749  0.678  1.0
  O  O28  1  0.250  0.845  0.004  1.0
  O  O29  1  0.250  0.880  0.351  1.0
  O  O30  1  0.250  0.925  0.547  1.0
  O  O31  1  0.250  0.928  0.825  1.0
[/CIF]
.