The structure described by Ba2Tc2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to eight equivalent O(1) atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent Ba(2)O12 cuboctahedra, edges with four equivalent Ba(1)O8 hexagonal bipyramids, edges with eight equivalent Tc(1)O5 square pyramids, and faces with two equivalent Ba(2)O12 cuboctahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O8 hexagonal bipyramids, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O8 hexagonal bipyramids, and faces with eight equivalent Tc(1)O5 square pyramids. Tc(1) is bonded to one O(2) and four equivalent O(1) atoms to form TcO5 square pyramids that share corners with five equivalent Tc(1)O5 square pyramids, edges with four equivalent Ba(1)O8 hexagonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Tc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Tc2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(2) and two equivalent Tc(1) atoms to form a mixture of face, corner, and edge-sharing OBa4Tc2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   3.974
_cell_length_c   8.537
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.797
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Tc  Tc2  1  0.500  0.500  0.241  1.0
  Tc  Tc3  1  0.500  0.500  0.759  1.0
  O  O4  1  0.500  0.000  0.236  1.0
  O  O5  1  0.500  0.000  0.764  1.0
  O  O6  1  0.000  0.500  0.236  1.0
  O  O7  1  0.000  0.500  0.764  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by Ba2Tc2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to eight equivalent O(1) atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent Ba(2)O12 cuboctahedra, edges with four equivalent Ba(1)O8 hexagonal bipyramids, edges with eight equivalent Tc(1)O5 square pyramids, and faces with two equivalent Ba(2)O12 cuboctahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O8 hexagonal bipyramids, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O8 hexagonal bipyramids, and faces with eight equivalent Tc(1)O5 square pyramids. Tc(1) is bonded to one O(2) and four equivalent O(1) atoms to form TcO5 square pyramids that share corners with five equivalent Tc(1)O5 square pyramids, edges with four equivalent Ba(1)O8 hexagonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Tc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Tc2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(2) and two equivalent Tc(1) atoms to form a mixture of face, corner, and edge-sharing OBa4Tc2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   3.974
_cell_length_c   8.537
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.797
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Tc  Tc2  1  0.500  0.500  0.241  1.0
  Tc  Tc3  1  0.500  0.500  0.759  1.0
  O  O4  1  0.500  0.000  0.236  1.0
  O  O5  1  0.500  0.000  0.764  1.0
  O  O6  1  0.000  0.500  0.236  1.0
  O  O7  1  0.000  0.500  0.764  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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