The compound described by Ba2Mn2TlAlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(1) atoms to form BaO5 square pyramids that share corners with five equivalent Ba(1)O5 square pyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, and edges with four equivalent Ba(1)O5 square pyramids. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent Ba(1)O5 square pyramids and corners with four equivalent Mn(1)O5 trigonal bipyramids. 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 to four equivalent Ba(1) and one Mn(1) atom to form distorted OBa4Mn square pyramids that share corners with four equivalent O(3)Ba2Tl4 octahedra, corners with four equivalent O(1)Ba4Mn square pyramids, corners with four equivalent O(2)Mn2Al2 tetrahedra, and edges with four equivalent O(1)Ba4Mn square pyramids. The corner-sharing octahedral tilt angles are 81°. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Al(1) atoms to form distorted OMn2Al2 tetrahedra that share corners with two equivalent O(1)Ba4Mn square pyramids, corners with ten equivalent O(2)Mn2Al2 tetrahedra, and edges with five equivalent O(2)Mn2Al2 tetrahedra. 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, corners with eight equivalent O(1)Ba4Mn square pyramids, and edges with four equivalent O(3)Ba2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mn2AlTlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.764
_cell_length_b   3.764
_cell_length_c   13.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.208
_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  0.195  1.0
  Ba  Ba1  1  0.500  0.500  0.805  1.0
  Mn  Mn2  1  0.000  0.000  0.372  1.0
  Mn  Mn3  1  0.000  0.000  0.628  1.0
  Al  Al4  1  0.500  0.500  0.500  1.0
  Tl  Tl5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.224  1.0
  O  O7  1  0.000  0.500  0.413  1.0
  O  O8  1  0.500  0.000  0.413  1.0
  O  O9  1  0.500  0.000  0.587  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.587  1.0
  O  O12  1  0.000  0.000  0.776  1.0
[/CIF]
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The compound described by Ba2Mn2TlAlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(1) atoms to form BaO5 square pyramids that share corners with five equivalent Ba(1)O5 square pyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, and edges with four equivalent Ba(1)O5 square pyramids. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent Ba(1)O5 square pyramids and corners with four equivalent Mn(1)O5 trigonal bipyramids. 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 to four equivalent Ba(1) and one Mn(1) atom to form distorted OBa4Mn square pyramids that share corners with four equivalent O(3)Ba2Tl4 octahedra, corners with four equivalent O(1)Ba4Mn square pyramids, corners with four equivalent O(2)Mn2Al2 tetrahedra, and edges with four equivalent O(1)Ba4Mn square pyramids. The corner-sharing octahedral tilt angles are 81°. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Al(1) atoms to form distorted OMn2Al2 tetrahedra that share corners with two equivalent O(1)Ba4Mn square pyramids, corners with ten equivalent O(2)Mn2Al2 tetrahedra, and edges with five equivalent O(2)Mn2Al2 tetrahedra. 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, corners with eight equivalent O(1)Ba4Mn square pyramids, and edges with four equivalent O(3)Ba2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mn2AlTlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.764
_cell_length_b   3.764
_cell_length_c   13.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.208
_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  0.195  1.0
  Ba  Ba1  1  0.500  0.500  0.805  1.0
  Mn  Mn2  1  0.000  0.000  0.372  1.0
  Mn  Mn3  1  0.000  0.000  0.628  1.0
  Al  Al4  1  0.500  0.500  0.500  1.0
  Tl  Tl5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.224  1.0
  O  O7  1  0.000  0.500  0.413  1.0
  O  O8  1  0.500  0.000  0.413  1.0
  O  O9  1  0.500  0.000  0.587  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.587  1.0
  O  O12  1  0.000  0.000  0.776  1.0
[/CIF]
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