The material structure described by Ba2Ti2TlAlO7 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Tl(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom. In the second O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OTi2Al2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ti2AlTlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.723
_cell_length_b   3.723
_cell_length_c   14.958
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.029
_symmetry_Int_Tables_number   1
_cell_volume   207.385
_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  0.501  0.499  0.170  1.0
  Ba  Ba1  1  0.501  0.499  0.830  1.0
  Ti  Ti2  1  0.001  0.999  0.370  1.0
  Ti  Ti3  1  0.001  0.999  0.630  1.0
  Al  Al4  1  0.511  0.489  0.500  1.0
  Tl  Tl5  1  0.001  0.999  0.000  1.0
  O  O6  1  0.002  0.998  0.250  1.0
  O  O7  1  0.499  0.001  0.418  1.0
  O  O8  1  0.999  0.501  0.418  1.0
  O  O9  1  0.999  0.501  0.582  1.0
  O  O10  1  0.501  0.499  0.000  1.0
  O  O11  1  0.499  0.001  0.582  1.0
  O  O12  1  0.002  0.998  0.750  1.0
[/CIF]
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The material structure described by Ba2Ti2TlAlO7 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Tl(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom. In the second O site, O(2) is bonded to two equivalent Ti(1) and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OTi2Al2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Ti2AlTlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.723
_cell_length_b   3.723
_cell_length_c   14.958
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.029
_symmetry_Int_Tables_number   1
_cell_volume   207.385
_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  0.501  0.499  0.170  1.0
  Ba  Ba1  1  0.501  0.499  0.830  1.0
  Ti  Ti2  1  0.001  0.999  0.370  1.0
  Ti  Ti3  1  0.001  0.999  0.630  1.0
  Al  Al4  1  0.511  0.489  0.500  1.0
  Tl  Tl5  1  0.001  0.999  0.000  1.0
  O  O6  1  0.002  0.998  0.250  1.0
  O  O7  1  0.499  0.001  0.418  1.0
  O  O8  1  0.999  0.501  0.418  1.0
  O  O9  1  0.999  0.501  0.582  1.0
  O  O10  1  0.501  0.499  0.000  1.0
  O  O11  1  0.499  0.001  0.582  1.0
  O  O12  1  0.002  0.998  0.750  1.0
[/CIF]
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