The crystal structure described by BaMn4ZnO8 crystallizes in the trigonal P-31m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Mn(1)O4 tetrahedra, and faces with two equivalent Zn(1)O6 octahedra. Mn(1) is bonded to one O(2) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra, corners with four equivalent Mn(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with twelve equivalent Mn(1)O4 tetrahedra and faces with two equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Mn(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OBaMn2Zn trigonal pyramids. In the second O site, O(2) is bonded in a linear geometry to three equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.500
_cell_length_c   7.223
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   189.261
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.333  0.667  0.738  1.0
  Mn  Mn2  1  0.667  0.333  0.738  1.0
  Mn  Mn3  1  0.333  0.667  0.262  1.0
  Mn  Mn4  1  0.667  0.333  0.262  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.312  0.312  0.681  1.0
  O  O7  1  0.688  0.000  0.681  1.0
  O  O8  1  0.000  0.688  0.681  1.0
  O  O9  1  0.688  0.688  0.319  1.0
  O  O10  1  0.000  0.312  0.319  1.0
  O  O11  1  0.312  0.000  0.319  1.0
  O  O12  1  0.333  0.667  0.000  1.0
  O  O13  1  0.667  0.333  0.000  1.0
[/CIF]
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The crystal structure described by BaMn4ZnO8 crystallizes in the trigonal P-31m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Mn(1)O4 tetrahedra, and faces with two equivalent Zn(1)O6 octahedra. Mn(1) is bonded to one O(2) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra, corners with four equivalent Mn(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with twelve equivalent Mn(1)O4 tetrahedra and faces with two equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Mn(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OBaMn2Zn trigonal pyramids. In the second O site, O(2) is bonded in a linear geometry to three equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.500
_cell_length_c   7.223
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   189.261
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.333  0.667  0.738  1.0
  Mn  Mn2  1  0.667  0.333  0.738  1.0
  Mn  Mn3  1  0.333  0.667  0.262  1.0
  Mn  Mn4  1  0.667  0.333  0.262  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.312  0.312  0.681  1.0
  O  O7  1  0.688  0.000  0.681  1.0
  O  O8  1  0.000  0.688  0.681  1.0
  O  O9  1  0.688  0.688  0.319  1.0
  O  O10  1  0.000  0.312  0.319  1.0
  O  O11  1  0.312  0.000  0.319  1.0
  O  O12  1  0.333  0.667  0.000  1.0
  O  O13  1  0.667  0.333  0.000  1.0
[/CIF]
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