The material described by Mn4ZnO8 crystallizes in the triclinic P1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Zn(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 53°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms. In the third Mn site, Mn(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-53°. Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form ZnO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Zn(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 12-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form OMn3Zn trigonal pyramids that share corners with two equivalent O(4)Mn3Zn trigonal pyramids and edges with two equivalent O(7)Mn3Zn2 square pyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mn(3), two equivalent Mn(2), and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded to one Mn(1), two equivalent Mn(4), and two equivalent Zn(1) atoms to form OMn3Zn2 square pyramids that share edges with two equivalent O(7)Mn3Zn2 square pyramids and edges with two equivalent O(4)Mn3Zn trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   7.175
_cell_length_c   7.363
_cell_angle_alpha   81.903
_cell_angle_beta   79.637
_cell_angle_gamma   81.227
_symmetry_Int_Tables_number   1
_cell_volume   153.389
_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
  Mn  Mn0  1  0.625  0.171  0.557  1.0
  Mn  Mn1  1  0.099  0.515  0.208  1.0
  Mn  Mn2  1  0.886  0.474  0.836  1.0
  Mn  Mn3  1  0.343  0.800  0.501  1.0
  Zn  Zn4  1  0.347  0.134  0.189  1.0
  O  O5  1  0.868  0.662  0.624  1.0
  O  O6  1  0.476  0.327  0.755  1.0
  O  O7  1  0.482  0.661  0.285  1.0
  O  O8  1  0.132  0.306  0.425  1.0
  O  O9  1  0.142  0.016  0.660  1.0
  O  O10  1  0.852  0.315  0.089  1.0
  O  O11  1  0.764  0.991  0.360  1.0
  O  O12  1  0.283  0.604  0.944  1.0
[/CIF]
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The material described by Mn4ZnO8 crystallizes in the triclinic P1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Zn(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 53°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms. In the third Mn site, Mn(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-53°. Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form ZnO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Zn(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 12-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form OMn3Zn trigonal pyramids that share corners with two equivalent O(4)Mn3Zn trigonal pyramids and edges with two equivalent O(7)Mn3Zn2 square pyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mn(3), two equivalent Mn(2), and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded to one Mn(1), two equivalent Mn(4), and two equivalent Zn(1) atoms to form OMn3Zn2 square pyramids that share edges with two equivalent O(7)Mn3Zn2 square pyramids and edges with two equivalent O(4)Mn3Zn trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   7.175
_cell_length_c   7.363
_cell_angle_alpha   81.903
_cell_angle_beta   79.637
_cell_angle_gamma   81.227
_symmetry_Int_Tables_number   1
_cell_volume   153.389
_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
  Mn  Mn0  1  0.625  0.171  0.557  1.0
  Mn  Mn1  1  0.099  0.515  0.208  1.0
  Mn  Mn2  1  0.886  0.474  0.836  1.0
  Mn  Mn3  1  0.343  0.800  0.501  1.0
  Zn  Zn4  1  0.347  0.134  0.189  1.0
  O  O5  1  0.868  0.662  0.624  1.0
  O  O6  1  0.476  0.327  0.755  1.0
  O  O7  1  0.482  0.661  0.285  1.0
  O  O8  1  0.132  0.306  0.425  1.0
  O  O9  1  0.142  0.016  0.660  1.0
  O  O10  1  0.852  0.315  0.089  1.0
  O  O11  1  0.764  0.991  0.360  1.0
  O  O12  1  0.283  0.604  0.944  1.0
[/CIF]
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