The crystal structure described by Lu2Ta2O5 crystallizes in the tetragonal P4/mmm space group. Lu(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ta site, Ta(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Ta(1) atoms to form OLu2Ta2 tetrahedra that share corners with two equivalent O(2)Lu2Ta4 octahedra, corners with ten equivalent O(1)Lu2Ta2 tetrahedra, and edges with five equivalent O(1)Lu2Ta2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second O site, O(2) is bonded to two equivalent Lu(1) and four equivalent Ta(2) atoms to form OLu2Ta4 octahedra that share corners with four equivalent O(2)Lu2Ta4 octahedra, corners with eight equivalent O(1)Lu2Ta2 tetrahedra, and edges with four equivalent O(2)Lu2Ta4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2Ta2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.468
_cell_length_b   3.468
_cell_length_c   9.763
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.408
_cell_formula_units_Z   1
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
  Lu  Lu0  1  0.500  0.500  0.736  1.0
  Lu  Lu1  1  0.500  0.500  0.264  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.876  1.0
  O  O5  1  0.000  0.500  0.124  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.876  1.0
  O  O8  1  0.500  0.000  0.124  1.0
[/CIF]
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The crystal structure described by Lu2Ta2O5 crystallizes in the tetragonal P4/mmm space group. Lu(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ta site, Ta(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Ta(1) atoms to form OLu2Ta2 tetrahedra that share corners with two equivalent O(2)Lu2Ta4 octahedra, corners with ten equivalent O(1)Lu2Ta2 tetrahedra, and edges with five equivalent O(1)Lu2Ta2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second O site, O(2) is bonded to two equivalent Lu(1) and four equivalent Ta(2) atoms to form OLu2Ta4 octahedra that share corners with four equivalent O(2)Lu2Ta4 octahedra, corners with eight equivalent O(1)Lu2Ta2 tetrahedra, and edges with four equivalent O(2)Lu2Ta4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2Ta2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.468
_cell_length_b   3.468
_cell_length_c   9.763
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.408
_cell_formula_units_Z   1
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
  Lu  Lu0  1  0.500  0.500  0.736  1.0
  Lu  Lu1  1  0.500  0.500  0.264  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.876  1.0
  O  O5  1  0.000  0.500  0.124  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.876  1.0
  O  O8  1  0.500  0.000  0.124  1.0
[/CIF]
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