The material described by BaDyMn4O12 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Dy(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Dy(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form DyO12 cuboctahedra that share corners with four equivalent Dy(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Dy(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Dy(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Dy(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaDyMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.397
_cell_length_b   5.397
_cell_length_c   7.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.163
_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  0.000  1.0
  Dy  Dy1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.750  1.0
  Mn  Mn3  1  0.000  0.500  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.750  1.0
  Mn  Mn5  1  0.500  0.000  0.250  1.0
  O  O6  1  0.238  0.238  0.727  1.0
  O  O7  1  0.238  0.238  0.273  1.0
  O  O8  1  0.762  0.762  0.727  1.0
  O  O9  1  0.762  0.762  0.273  1.0
  O  O10  1  0.762  0.238  0.727  1.0
  O  O11  1  0.762  0.238  0.273  1.0
  O  O12  1  0.238  0.762  0.727  1.0
  O  O13  1  0.238  0.762  0.273  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
.
The material described by BaDyMn4O12 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Dy(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Dy(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form DyO12 cuboctahedra that share corners with four equivalent Dy(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Dy(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Dy(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Dy(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaDyMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.397
_cell_length_b   5.397
_cell_length_c   7.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.163
_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  0.000  1.0
  Dy  Dy1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.750  1.0
  Mn  Mn3  1  0.000  0.500  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.750  1.0
  Mn  Mn5  1  0.500  0.000  0.250  1.0
  O  O6  1  0.238  0.238  0.727  1.0
  O  O7  1  0.238  0.238  0.273  1.0
  O  O8  1  0.762  0.762  0.727  1.0
  O  O9  1  0.762  0.762  0.273  1.0
  O  O10  1  0.762  0.238  0.727  1.0
  O  O11  1  0.762  0.238  0.273  1.0
  O  O12  1  0.238  0.762  0.727  1.0
  O  O13  1  0.238  0.762  0.273  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
.