The material structure described by Tm2TiO5 crystallizes in the monoclinic C2/c space group. Tm(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Tm(1) and one Ti(1) atom to form distorted OTm3Ti trigonal pyramids that share  a cornercorner with one O(3)Tm2Ti2 trigonal pyramid, corners with three equivalent O(1)Tm3Ti trigonal pyramids, edges with two equivalent O(3)Tm2Ti2 trigonal pyramids, and edges with two equivalent O(1)Tm3Ti trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Tm(1) and two equivalent Ti(1) atoms to form distorted OTm2Ti2 trigonal pyramids that share corners with two equivalent O(3)Tm2Ti2 trigonal pyramids, corners with two equivalent O(1)Tm3Ti trigonal pyramids, and edges with four equivalent O(1)Tm3Ti trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.336
_cell_length_b   6.336
_cell_length_c   7.501
_cell_angle_alpha   68.693
_cell_angle_beta   68.693
_cell_angle_gamma   49.047
_symmetry_Int_Tables_number   1
_cell_volume   208.530
_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
  Tm  Tm0  1  0.369  0.355  0.749  1.0
  Tm  Tm1  1  0.355  0.369  0.249  1.0
  Tm  Tm2  1  0.645  0.631  0.751  1.0
  Tm  Tm3  1  0.631  0.645  0.251  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.248  0.608  0.955  1.0
  O  O7  1  0.608  0.248  0.455  1.0
  O  O8  1  0.973  0.686  0.641  1.0
  O  O9  1  0.314  0.027  0.859  1.0
  O  O10  1  0.686  0.973  0.141  1.0
  O  O11  1  0.027  0.314  0.359  1.0
  O  O12  1  0.392  0.752  0.545  1.0
  O  O13  1  0.828  0.172  0.750  1.0
  O  O14  1  0.752  0.392  0.045  1.0
  O  O15  1  0.172  0.828  0.250  1.0
[/CIF]
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The material structure described by Tm2TiO5 crystallizes in the monoclinic C2/c space group. Tm(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Tm(1) and one Ti(1) atom to form distorted OTm3Ti trigonal pyramids that share  a cornercorner with one O(3)Tm2Ti2 trigonal pyramid, corners with three equivalent O(1)Tm3Ti trigonal pyramids, edges with two equivalent O(3)Tm2Ti2 trigonal pyramids, and edges with two equivalent O(1)Tm3Ti trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Tm(1) and two equivalent Ti(1) atoms to form distorted OTm2Ti2 trigonal pyramids that share corners with two equivalent O(3)Tm2Ti2 trigonal pyramids, corners with two equivalent O(1)Tm3Ti trigonal pyramids, and edges with four equivalent O(1)Tm3Ti trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.336
_cell_length_b   6.336
_cell_length_c   7.501
_cell_angle_alpha   68.693
_cell_angle_beta   68.693
_cell_angle_gamma   49.047
_symmetry_Int_Tables_number   1
_cell_volume   208.530
_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
  Tm  Tm0  1  0.369  0.355  0.749  1.0
  Tm  Tm1  1  0.355  0.369  0.249  1.0
  Tm  Tm2  1  0.645  0.631  0.751  1.0
  Tm  Tm3  1  0.631  0.645  0.251  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.248  0.608  0.955  1.0
  O  O7  1  0.608  0.248  0.455  1.0
  O  O8  1  0.973  0.686  0.641  1.0
  O  O9  1  0.314  0.027  0.859  1.0
  O  O10  1  0.686  0.973  0.141  1.0
  O  O11  1  0.027  0.314  0.359  1.0
  O  O12  1  0.392  0.752  0.545  1.0
  O  O13  1  0.828  0.172  0.750  1.0
  O  O14  1  0.752  0.392  0.045  1.0
  O  O15  1  0.172  0.828  0.250  1.0
[/CIF]
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