The material structure described by Tc2Al2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Tc site, Tc(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Al(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing AlO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tc(1) and two equivalent Al(1) atoms to form distorted OAl2Tc2 tetrahedra that share corners with two equivalent O(2)Al2Tc4 octahedra, corners with ten equivalent O(1)Al2Tc2 tetrahedra, and edges with five equivalent O(1)Al2Tc2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second O site, O(2) is bonded to four equivalent Tc(2) and two equivalent Al(1) atoms to form distorted OAl2Tc4 octahedra that share corners with four equivalent O(2)Al2Tc4 octahedra, corners with eight equivalent O(1)Al2Tc2 tetrahedra, and edges with four equivalent O(2)Al2Tc4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2Tc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.575
_cell_length_b   3.575
_cell_length_c   7.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.520
_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
  Al  Al0  1  0.500  0.500  0.248  1.0
  Al  Al1  1  0.500  0.500  0.752  1.0
  Tc  Tc2  1  0.000  0.000  0.000  1.0
  Tc  Tc3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.000  0.175  1.0
  O  O5  1  0.500  0.000  0.825  1.0
  O  O6  1  0.000  0.500  0.175  1.0
  O  O7  1  0.000  0.500  0.825  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by Tc2Al2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Tc site, Tc(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Al(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted corner-sharing AlO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tc(1) and two equivalent Al(1) atoms to form distorted OAl2Tc2 tetrahedra that share corners with two equivalent O(2)Al2Tc4 octahedra, corners with ten equivalent O(1)Al2Tc2 tetrahedra, and edges with five equivalent O(1)Al2Tc2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second O site, O(2) is bonded to four equivalent Tc(2) and two equivalent Al(1) atoms to form distorted OAl2Tc4 octahedra that share corners with four equivalent O(2)Al2Tc4 octahedra, corners with eight equivalent O(1)Al2Tc2 tetrahedra, and edges with four equivalent O(2)Al2Tc4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2Tc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.575
_cell_length_b   3.575
_cell_length_c   7.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.520
_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
  Al  Al0  1  0.500  0.500  0.248  1.0
  Al  Al1  1  0.500  0.500  0.752  1.0
  Tc  Tc2  1  0.000  0.000  0.000  1.0
  Tc  Tc3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.000  0.175  1.0
  O  O5  1  0.500  0.000  0.825  1.0
  O  O6  1  0.000  0.500  0.175  1.0
  O  O7  1  0.000  0.500  0.825  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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