The crystal structure described by TmTiTaO6 crystallizes in the monoclinic P2_1/c space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Tm(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Tm(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Ta(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Tm(1) and one Ti(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm(1) and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmTaTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.640
_cell_length_b   5.201
_cell_length_c   5.593
_cell_angle_alpha   89.658
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.837
_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  0.000  0.747  0.771  1.0
  Tm  Tm1  1  0.500  0.253  0.729  1.0
  Tm  Tm2  1  1.000  0.253  0.229  1.0
  Tm  Tm3  1  0.500  0.747  0.271  1.0
  Ta  Ta4  1  0.332  0.823  0.823  1.0
  Ta  Ta5  1  0.832  0.177  0.677  1.0
  Ta  Ta6  1  0.668  0.177  0.177  1.0
  Ta  Ta7  1  0.168  0.823  0.323  1.0
  Ti  Ti8  1  0.164  0.319  0.686  1.0
  Ti  Ti9  1  0.664  0.681  0.814  1.0
  Ti  Ti10  1  0.836  0.681  0.314  1.0
  Ti  Ti11  1  0.336  0.319  0.186  1.0
  O  O12  1  0.908  0.968  0.431  1.0
  O  O13  1  0.591  0.470  0.065  1.0
  O  O14  1  0.408  0.032  0.069  1.0
  O  O15  1  0.091  0.530  0.435  1.0
  O  O16  1  0.092  0.032  0.569  1.0
  O  O17  1  0.409  0.530  0.935  1.0
  O  O18  1  0.592  0.968  0.931  1.0
  O  O19  1  0.909  0.470  0.565  1.0
  O  O20  1  0.259  0.148  0.860  1.0
  O  O21  1  0.239  0.652  0.634  1.0
  O  O22  1  0.759  0.852  0.640  1.0
  O  O23  1  0.739  0.348  0.866  1.0
  O  O24  1  0.741  0.852  0.140  1.0
  O  O25  1  0.761  0.348  0.366  1.0
  O  O26  1  0.241  0.148  0.360  1.0
  O  O27  1  0.261  0.652  0.134  1.0
  O  O28  1  0.085  0.420  0.909  1.0
  O  O29  1  0.416  0.920  0.589  1.0
  O  O30  1  0.585  0.580  0.591  1.0
  O  O31  1  0.916  0.080  0.911  1.0
  O  O32  1  0.915  0.580  0.091  1.0
  O  O33  1  0.584  0.080  0.411  1.0
  O  O34  1  0.415  0.420  0.409  1.0
  O  O35  1  0.084  0.920  0.089  1.0
[/CIF]
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The crystal structure described by TmTiTaO6 crystallizes in the monoclinic P2_1/c space group. Tm(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Tm(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Tm(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Ta(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Tm(1) and one Ti(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm(1) and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmTaTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.640
_cell_length_b   5.201
_cell_length_c   5.593
_cell_angle_alpha   89.658
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.837
_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  0.000  0.747  0.771  1.0
  Tm  Tm1  1  0.500  0.253  0.729  1.0
  Tm  Tm2  1  1.000  0.253  0.229  1.0
  Tm  Tm3  1  0.500  0.747  0.271  1.0
  Ta  Ta4  1  0.332  0.823  0.823  1.0
  Ta  Ta5  1  0.832  0.177  0.677  1.0
  Ta  Ta6  1  0.668  0.177  0.177  1.0
  Ta  Ta7  1  0.168  0.823  0.323  1.0
  Ti  Ti8  1  0.164  0.319  0.686  1.0
  Ti  Ti9  1  0.664  0.681  0.814  1.0
  Ti  Ti10  1  0.836  0.681  0.314  1.0
  Ti  Ti11  1  0.336  0.319  0.186  1.0
  O  O12  1  0.908  0.968  0.431  1.0
  O  O13  1  0.591  0.470  0.065  1.0
  O  O14  1  0.408  0.032  0.069  1.0
  O  O15  1  0.091  0.530  0.435  1.0
  O  O16  1  0.092  0.032  0.569  1.0
  O  O17  1  0.409  0.530  0.935  1.0
  O  O18  1  0.592  0.968  0.931  1.0
  O  O19  1  0.909  0.470  0.565  1.0
  O  O20  1  0.259  0.148  0.860  1.0
  O  O21  1  0.239  0.652  0.634  1.0
  O  O22  1  0.759  0.852  0.640  1.0
  O  O23  1  0.739  0.348  0.866  1.0
  O  O24  1  0.741  0.852  0.140  1.0
  O  O25  1  0.761  0.348  0.366  1.0
  O  O26  1  0.241  0.148  0.360  1.0
  O  O27  1  0.261  0.652  0.134  1.0
  O  O28  1  0.085  0.420  0.909  1.0
  O  O29  1  0.416  0.920  0.589  1.0
  O  O30  1  0.585  0.580  0.591  1.0
  O  O31  1  0.916  0.080  0.911  1.0
  O  O32  1  0.915  0.580  0.091  1.0
  O  O33  1  0.584  0.080  0.411  1.0
  O  O34  1  0.415  0.420  0.409  1.0
  O  O35  1  0.084  0.920  0.089  1.0
[/CIF]
.