The material described by Tm3TaO7 crystallizes in the orthorhombic Cmcm 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 four equivalent O(2) atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Tm(1)O7 pentagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Tm(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the second Tm site, Tm(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Tm(1)O7 pentagonal bipyramids, and edges with four equivalent Tm(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are three 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 a mixture of corner and edge-sharing OTm4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Tm(2), two equivalent Tm(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Tm(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm3TaO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.386
_cell_length_b   6.386
_cell_length_c   7.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.198
_symmetry_Int_Tables_number   1
_cell_volume   284.313
_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  0.514  0.052  0.250  1.0
  Tm  Tm1  1  0.948  0.486  0.750  1.0
  Tm  Tm2  1  0.000  0.000  0.000  1.0
  Tm  Tm3  1  0.000  0.000  0.500  1.0
  Tm  Tm4  1  0.486  0.948  0.750  1.0
  Tm  Tm5  1  0.052  0.514  0.250  1.0
  Ta  Ta6  1  0.500  0.500  0.000  1.0
  Ta  Ta7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.887  0.153  0.250  1.0
  O  O9  1  0.847  0.113  0.750  1.0
  O  O10  1  0.825  0.564  0.037  1.0
  O  O11  1  0.825  0.564  0.463  1.0
  O  O12  1  0.436  0.175  0.963  1.0
  O  O13  1  0.436  0.175  0.537  1.0
  O  O14  1  0.586  0.586  0.750  1.0
  O  O15  1  0.414  0.414  0.250  1.0
  O  O16  1  0.564  0.825  0.037  1.0
  O  O17  1  0.175  0.436  0.537  1.0
  O  O18  1  0.175  0.436  0.963  1.0
  O  O19  1  0.564  0.825  0.463  1.0
  O  O20  1  0.113  0.847  0.750  1.0
  O  O21  1  0.153  0.887  0.250  1.0
[/CIF]
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The material described by Tm3TaO7 crystallizes in the orthorhombic Cmcm 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 four equivalent O(2) atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Tm(1)O7 pentagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Tm(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the second Tm site, Tm(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Tm(1)O7 pentagonal bipyramids, and edges with four equivalent Tm(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are three 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 a mixture of corner and edge-sharing OTm4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Tm(2), two equivalent Tm(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Tm(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm3TaO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.386
_cell_length_b   6.386
_cell_length_c   7.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.198
_symmetry_Int_Tables_number   1
_cell_volume   284.313
_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  0.514  0.052  0.250  1.0
  Tm  Tm1  1  0.948  0.486  0.750  1.0
  Tm  Tm2  1  0.000  0.000  0.000  1.0
  Tm  Tm3  1  0.000  0.000  0.500  1.0
  Tm  Tm4  1  0.486  0.948  0.750  1.0
  Tm  Tm5  1  0.052  0.514  0.250  1.0
  Ta  Ta6  1  0.500  0.500  0.000  1.0
  Ta  Ta7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.887  0.153  0.250  1.0
  O  O9  1  0.847  0.113  0.750  1.0
  O  O10  1  0.825  0.564  0.037  1.0
  O  O11  1  0.825  0.564  0.463  1.0
  O  O12  1  0.436  0.175  0.963  1.0
  O  O13  1  0.436  0.175  0.537  1.0
  O  O14  1  0.586  0.586  0.750  1.0
  O  O15  1  0.414  0.414  0.250  1.0
  O  O16  1  0.564  0.825  0.037  1.0
  O  O17  1  0.175  0.436  0.537  1.0
  O  O18  1  0.175  0.436  0.963  1.0
  O  O19  1  0.564  0.825  0.463  1.0
  O  O20  1  0.113  0.847  0.750  1.0
  O  O21  1  0.153  0.887  0.250  1.0
[/CIF]
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