The crystal structure described by Ba2MgYMn3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mn(2) atoms to form a mixture of distorted corner, face, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF file [CIF]
data_Ba2YMgMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.991
_cell_length_b   3.990
_cell_length_c   13.669
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   217.666
_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  0.143  1.0
  Ba  Ba1  1  0.500  0.500  0.857  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  1.000  1.000  0.317  1.0
  Mn  Mn5  1  0.000  1.000  0.000  1.0
  Mn  Mn6  1  1.000  0.000  0.683  1.0
  O  O7  1  0.000  0.500  0.404  1.0
  O  O8  1  0.500  1.000  0.404  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  1.000  1.000  0.174  1.0
  O  O11  1  1.000  0.500  0.596  1.0
  O  O12  1  0.500  0.000  0.596  1.0
  O  O13  1  1.000  0.000  0.826  1.0
  O  O14  1  0.000  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ba2MgYMn3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mn(2) atoms to form a mixture of distorted corner, face, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF file [CIF]
data_Ba2YMgMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.991
_cell_length_b   3.990
_cell_length_c   13.669
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   217.666
_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  0.143  1.0
  Ba  Ba1  1  0.500  0.500  0.857  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  1.000  1.000  0.317  1.0
  Mn  Mn5  1  0.000  1.000  0.000  1.0
  Mn  Mn6  1  1.000  0.000  0.683  1.0
  O  O7  1  0.000  0.500  0.404  1.0
  O  O8  1  0.500  1.000  0.404  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  1.000  1.000  0.174  1.0
  O  O11  1  1.000  0.500  0.596  1.0
  O  O12  1  0.500  0.000  0.596  1.0
  O  O13  1  1.000  0.000  0.826  1.0
  O  O14  1  0.000  0.500  0.000  1.0
[/CIF]
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