The material described by Ba5Ho8Mn4O21 crystallizes in the tetragonal I4/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(4) and eight equivalent O(2) atoms. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(2) atoms to form distorted HoO7 pentagonal bipyramids that share  a cornercorner with one Ho(1)O7 pentagonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, edges with two equivalent Mn(1)O5 trigonal bipyramids, and faces with two equivalent Ho(1)O7 pentagonal bipyramids. In the second Ho site, Ho(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Ho(1)O7 pentagonal bipyramids and edges with two equivalent Ho(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ho(1), two equivalent Ho(2), and one Mn(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Ho(2), two equivalent Ho(1), and one Mn(1) atom to form distorted OBa2Ho3Mn octahedra that share  a cornercorner with one O(4)Ba2Ho4 octahedra, corners with three equivalent O(3)Ba4HoMn octahedra, corners with six equivalent O(2)Ba2Ho3Mn octahedra, edges with two equivalent O(2)Ba2Ho3Mn octahedra,  a faceface with one O(4)Ba2Ho4 octahedra,  a faceface with one O(3)Ba4HoMn octahedra, and faces with two equivalent O(2)Ba2Ho3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-76°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ho(2), and one Mn(1) atom to form distorted OBa4HoMn octahedra that share corners with two equivalent O(3)Ba4HoMn octahedra, corners with six equivalent O(2)Ba2Ho3Mn octahedra, edges with five equivalent O(3)Ba4HoMn octahedra, and faces with two equivalent O(2)Ba2Ho3Mn octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the fourth O site, O(4) is bonded to two equivalent Ba(2) and four equivalent Ho(1) atoms to form OBa2Ho4 octahedra that share corners with two equivalent O(4)Ba2Ho4 octahedra, corners with eight equivalent O(2)Ba2Ho3Mn octahedra, and faces with eight equivalent O(2)Ba2Ho3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Ho8Mn4O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   10.293
_cell_length_c   10.293
_cell_angle_alpha   85.476
_cell_angle_beta   73.688
_cell_angle_gamma   73.688
_symmetry_Int_Tables_number   1
_cell_volume   564.285
_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  0.465  0.395  0.674  1.0
  Ba  Ba1  1  0.139  0.326  0.395  1.0
  Ba  Ba2  1  0.861  0.674  0.605  1.0
  Ba  Ba3  1  0.535  0.605  0.326  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  Ho  Ho5  1  0.589  0.051  0.770  1.0
  Ho  Ho6  1  0.359  0.230  0.051  1.0
  Ho  Ho7  1  0.641  0.770  0.949  1.0
  Ho  Ho8  1  0.411  0.949  0.230  1.0
  Ho  Ho9  1  0.752  0.078  0.419  1.0
  Ho  Ho10  1  0.170  0.581  0.078  1.0
  Ho  Ho11  1  0.830  0.419  0.922  1.0
  Ho  Ho12  1  0.248  0.922  0.581  1.0
  Mn  Mn13  1  0.960  0.792  0.288  1.0
  Mn  Mn14  1  0.248  0.712  0.792  1.0
  Mn  Mn15  1  0.752  0.288  0.208  1.0
  Mn  Mn16  1  0.040  0.208  0.712  1.0
  O  O17  1  0.102  0.894  0.406  1.0
  O  O18  1  0.508  0.594  0.894  1.0
  O  O19  1  0.996  0.406  0.106  1.0
  O  O20  1  0.402  0.106  0.594  1.0
  O  O21  1  0.898  0.106  0.594  1.0
  O  O22  1  0.492  0.406  0.106  1.0
  O  O23  1  0.004  0.594  0.894  1.0
  O  O24  1  0.598  0.894  0.406  1.0
  O  O25  1  0.925  0.872  0.774  1.0
  O  O26  1  0.699  0.226  0.872  1.0
  O  O27  1  0.797  0.774  0.128  1.0
  O  O28  1  0.571  0.128  0.226  1.0
  O  O29  1  0.075  0.128  0.226  1.0
  O  O30  1  0.301  0.774  0.128  1.0
  O  O31  1  0.203  0.226  0.872  1.0
  O  O32  1  0.429  0.872  0.774  1.0
  O  O33  1  0.373  0.667  0.588  1.0
  O  O34  1  0.500  0.000  0.000  1.0
  O  O35  1  0.627  0.333  0.412  1.0
  O  O36  1  0.961  0.412  0.667  1.0
  O  O37  1  0.039  0.588  0.333  1.0
[/CIF]
.
The material described by Ba5Ho8Mn4O21 crystallizes in the tetragonal I4/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(4) and eight equivalent O(2) atoms. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(2) atoms to form distorted HoO7 pentagonal bipyramids that share  a cornercorner with one Ho(1)O7 pentagonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, edges with two equivalent Mn(1)O5 trigonal bipyramids, and faces with two equivalent Ho(1)O7 pentagonal bipyramids. In the second Ho site, Ho(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Ho(1)O7 pentagonal bipyramids and edges with two equivalent Ho(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ho(1), two equivalent Ho(2), and one Mn(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Ho(2), two equivalent Ho(1), and one Mn(1) atom to form distorted OBa2Ho3Mn octahedra that share  a cornercorner with one O(4)Ba2Ho4 octahedra, corners with three equivalent O(3)Ba4HoMn octahedra, corners with six equivalent O(2)Ba2Ho3Mn octahedra, edges with two equivalent O(2)Ba2Ho3Mn octahedra,  a faceface with one O(4)Ba2Ho4 octahedra,  a faceface with one O(3)Ba4HoMn octahedra, and faces with two equivalent O(2)Ba2Ho3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-76°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ho(2), and one Mn(1) atom to form distorted OBa4HoMn octahedra that share corners with two equivalent O(3)Ba4HoMn octahedra, corners with six equivalent O(2)Ba2Ho3Mn octahedra, edges with five equivalent O(3)Ba4HoMn octahedra, and faces with two equivalent O(2)Ba2Ho3Mn octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the fourth O site, O(4) is bonded to two equivalent Ba(2) and four equivalent Ho(1) atoms to form OBa2Ho4 octahedra that share corners with two equivalent O(4)Ba2Ho4 octahedra, corners with eight equivalent O(2)Ba2Ho3Mn octahedra, and faces with eight equivalent O(2)Ba2Ho3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Ho8Mn4O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   10.293
_cell_length_c   10.293
_cell_angle_alpha   85.476
_cell_angle_beta   73.688
_cell_angle_gamma   73.688
_symmetry_Int_Tables_number   1
_cell_volume   564.285
_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  0.465  0.395  0.674  1.0
  Ba  Ba1  1  0.139  0.326  0.395  1.0
  Ba  Ba2  1  0.861  0.674  0.605  1.0
  Ba  Ba3  1  0.535  0.605  0.326  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  Ho  Ho5  1  0.589  0.051  0.770  1.0
  Ho  Ho6  1  0.359  0.230  0.051  1.0
  Ho  Ho7  1  0.641  0.770  0.949  1.0
  Ho  Ho8  1  0.411  0.949  0.230  1.0
  Ho  Ho9  1  0.752  0.078  0.419  1.0
  Ho  Ho10  1  0.170  0.581  0.078  1.0
  Ho  Ho11  1  0.830  0.419  0.922  1.0
  Ho  Ho12  1  0.248  0.922  0.581  1.0
  Mn  Mn13  1  0.960  0.792  0.288  1.0
  Mn  Mn14  1  0.248  0.712  0.792  1.0
  Mn  Mn15  1  0.752  0.288  0.208  1.0
  Mn  Mn16  1  0.040  0.208  0.712  1.0
  O  O17  1  0.102  0.894  0.406  1.0
  O  O18  1  0.508  0.594  0.894  1.0
  O  O19  1  0.996  0.406  0.106  1.0
  O  O20  1  0.402  0.106  0.594  1.0
  O  O21  1  0.898  0.106  0.594  1.0
  O  O22  1  0.492  0.406  0.106  1.0
  O  O23  1  0.004  0.594  0.894  1.0
  O  O24  1  0.598  0.894  0.406  1.0
  O  O25  1  0.925  0.872  0.774  1.0
  O  O26  1  0.699  0.226  0.872  1.0
  O  O27  1  0.797  0.774  0.128  1.0
  O  O28  1  0.571  0.128  0.226  1.0
  O  O29  1  0.075  0.128  0.226  1.0
  O  O30  1  0.301  0.774  0.128  1.0
  O  O31  1  0.203  0.226  0.872  1.0
  O  O32  1  0.429  0.872  0.774  1.0
  O  O33  1  0.373  0.667  0.588  1.0
  O  O34  1  0.500  0.000  0.000  1.0
  O  O35  1  0.627  0.333  0.412  1.0
  O  O36  1  0.961  0.412  0.667  1.0
  O  O37  1  0.039  0.588  0.333  1.0
[/CIF]
.