The material described by Ba2MgYMn2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing BaO5 square pyramids. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Tl(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) 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, 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 in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form distorted 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 CIF file [CIF]
data_Ba2YMgMn2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.983
_cell_length_b   3.983
_cell_length_c   14.855
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.687
_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  0.168  1.0
  Ba  Ba1  1  0.500  0.500  0.832  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  1.000  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.332  1.0
  Mn  Mn5  1  0.000  1.000  0.668  1.0
  Tl  Tl6  1  0.000  0.000  1.000  1.0
  O  O7  1  0.000  0.000  0.198  1.0
  O  O8  1  1.000  0.500  0.412  1.0
  O  O9  1  0.500  0.000  0.412  1.0
  O  O10  1  0.500  0.000  0.588  1.0
  O  O11  1  0.500  0.500  1.000  1.0
  O  O12  1  0.000  0.500  0.588  1.0
  O  O13  1  0.000  0.000  0.802  1.0
[/CIF]
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The material described by Ba2MgYMn2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing BaO5 square pyramids. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Tl(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) 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, 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 in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form distorted 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 CIF file [CIF]
data_Ba2YMgMn2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.983
_cell_length_b   3.983
_cell_length_c   14.855
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.687
_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  0.168  1.0
  Ba  Ba1  1  0.500  0.500  0.832  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  1.000  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.332  1.0
  Mn  Mn5  1  0.000  1.000  0.668  1.0
  Tl  Tl6  1  0.000  0.000  1.000  1.0
  O  O7  1  0.000  0.000  0.198  1.0
  O  O8  1  1.000  0.500  0.412  1.0
  O  O9  1  0.500  0.000  0.412  1.0
  O  O10  1  0.500  0.000  0.588  1.0
  O  O11  1  0.500  0.500  1.000  1.0
  O  O12  1  0.000  0.500  0.588  1.0
  O  O13  1  0.000  0.000  0.802  1.0
[/CIF]
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