The compound described by Ba2Ni2TlAlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Ni(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra are not tilted. 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 to four equivalent Ba(1) and one Tl(1) atom to form distorted OBa4Tl trigonal bipyramids that share corners with five equivalent O(1)Ba4Tl trigonal bipyramids, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with four equivalent O(1)Ba4Tl trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ni(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form OBa2Tl4 octahedra that share corners with four equivalent O(3)Ba2Tl4 octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with eight equivalent O(1)Ba4Tl trigonal bipyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2AlTlNi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   3.684
_cell_length_c   13.109
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.878
_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  0.500  0.500  0.214  1.0
  Ba  Ba1  1  0.500  0.500  0.786  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.386  1.0
  Ni  Ni5  1  0.000  0.000  0.614  1.0
  O  O6  1  0.000  0.000  0.162  1.0
  O  O7  1  0.000  0.500  0.405  1.0
  O  O8  1  0.500  0.000  0.405  1.0
  O  O9  1  0.500  0.000  0.595  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.595  1.0
  O  O12  1  0.000  0.000  0.838  1.0
[/CIF]
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The compound described by Ba2Ni2TlAlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Ni(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra are not tilted. 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 to four equivalent Ba(1) and one Tl(1) atom to form distorted OBa4Tl trigonal bipyramids that share corners with five equivalent O(1)Ba4Tl trigonal bipyramids, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with four equivalent O(1)Ba4Tl trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ni(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form OBa2Tl4 octahedra that share corners with four equivalent O(3)Ba2Tl4 octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with eight equivalent O(1)Ba4Tl trigonal bipyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2AlTlNi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   3.684
_cell_length_c   13.109
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.878
_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  0.500  0.500  0.214  1.0
  Ba  Ba1  1  0.500  0.500  0.786  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.386  1.0
  Ni  Ni5  1  0.000  0.000  0.614  1.0
  O  O6  1  0.000  0.000  0.162  1.0
  O  O7  1  0.000  0.500  0.405  1.0
  O  O8  1  0.500  0.000  0.405  1.0
  O  O9  1  0.500  0.000  0.595  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.595  1.0
  O  O12  1  0.000  0.000  0.838  1.0
[/CIF]
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