The compound described by Mn9Zn2O13 crystallizes in the triclinic P-1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(6) and four equivalent O(7) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Zn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with five equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(5), and two equivalent O(6) atoms. In the fourth Mn site, Mn(4) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Zn(1)O4 tetrahedra, edges with five equivalent Mn(2)O6 octahedra, and edges with five equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fifth Mn site, Mn(5) is bonded to one O(5), two equivalent O(6), and three equivalent O(7) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Zn(1)O4 tetrahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Zn(1) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-73°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(2) and four equivalent Mn(4) atoms to form OMn6 octahedra that share corners with four equivalent O(3)Mn5 square pyramids, corners with two equivalent O(2)Mn2Zn2 tetrahedra, edges with two equivalent O(1)Mn6 octahedra, edges with six equivalent O(3)Mn5 square pyramids, and edges with four equivalent O(4)Mn3Zn tetrahedra. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), and two equivalent Zn(1) atoms to form OMn2Zn2 tetrahedra that share  a cornercorner with one O(1)Mn6 octahedra, corners with two equivalent O(3)Mn5 square pyramids, corners with two equivalent O(2)Mn2Zn2 tetrahedra, corners with four equivalent O(4)Mn3Zn tetrahedra, corners with four equivalent O(5)Mn3Zn tetrahedra, and corners with two equivalent O(6)Mn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded to two equivalent Mn(2) and three equivalent Mn(4) atoms to form distorted OMn5 square pyramids that share corners with two equivalent O(1)Mn6 octahedra, corners with two equivalent O(2)Mn2Zn2 tetrahedra, corners with five equivalent O(4)Mn3Zn tetrahedra, edges with three equivalent O(1)Mn6 octahedra, edges with four equivalent O(3)Mn5 square pyramids, and  an edgeedge with one O(4)Mn3Zn tetrahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the fourth O site, O(4) is bonded to one Mn(4), two equivalent Mn(2), and one Zn(1) atom to form OMn3Zn tetrahedra that share corners with five equivalent O(3)Mn5 square pyramids,  a cornercorner with one O(5)Mn3Zn tetrahedra, corners with two equivalent O(4)Mn3Zn tetrahedra, corners with four equivalent O(2)Mn2Zn2 tetrahedra, edges with two equivalent O(1)Mn6 octahedra, and  an edgeedge with one O(3)Mn5 square pyramid. In the fifth O site, O(5) is bonded to one Mn(5), two equivalent Mn(3), and one Zn(1) atom to form OMn3Zn tetrahedra that share  a cornercorner with one O(4)Mn3Zn tetrahedra, corners with two equivalent O(5)Mn3Zn tetrahedra, corners with four equivalent O(2)Mn2Zn2 tetrahedra, corners with four equivalent O(6)Mn5 trigonal bipyramids, and  an edgeedge with one O(6)Mn5 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Mn(1), two equivalent Mn(3), and two equivalent Mn(5) atoms to form distorted OMn5 trigonal bipyramids that share corners with two equivalent O(2)Mn2Zn2 tetrahedra, corners with four equivalent O(5)Mn3Zn tetrahedra,  a cornercorner with one O(6)Mn5 trigonal bipyramid,  an edgeedge with one O(5)Mn3Zn tetrahedra, and edges with two equivalent O(6)Mn5 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Mn(3), two equivalent Mn(1), and three equivalent Mn(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn9Zn2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.150
_cell_length_b   5.151
_cell_length_c   17.487
_cell_angle_alpha   97.918
_cell_angle_beta   92.825
_cell_angle_gamma   97.143
_symmetry_Int_Tables_number   1
_cell_volume   278.248
_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  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.006  0.873  0.129  1.0
  Mn  Mn2  1  0.994  0.127  0.871  1.0
  Mn  Mn3  1  0.020  0.977  0.325  1.0
  Mn  Mn4  1  0.980  0.023  0.675  1.0
  Mn  Mn5  1  0.649  0.287  0.040  1.0
  Mn  Mn6  1  0.351  0.713  0.960  1.0
  Mn  Mn7  1  0.766  0.499  0.417  1.0
  Mn  Mn8  1  0.234  0.501  0.583  1.0
  Zn  Zn9  1  0.497  0.446  0.228  1.0
  Zn  Zn10  1  0.503  0.554  0.772  1.0
  O  O11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.045  0.691  0.228  1.0
  O  O13  1  0.955  0.309  0.772  1.0
  O  O14  1  0.338  0.593  0.064  1.0
  O  O15  1  0.662  0.407  0.936  1.0
  O  O16  1  0.576  0.158  0.140  1.0
  O  O17  1  0.424  0.842  0.860  1.0
  O  O18  1  0.578  0.252  0.319  1.0
  O  O19  1  0.422  0.748  0.681  1.0
  O  O20  1  0.411  0.781  0.396  1.0
  O  O21  1  0.589  0.219  0.604  1.0
  O  O22  1  0.130  0.266  0.471  1.0
  O  O23  1  0.870  0.734  0.529  1.0
[/CIF]
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The compound described by Mn9Zn2O13 crystallizes in the triclinic P-1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(6) and four equivalent O(7) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Zn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with five equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(5), and two equivalent O(6) atoms. In the fourth Mn site, Mn(4) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Zn(1)O4 tetrahedra, edges with five equivalent Mn(2)O6 octahedra, and edges with five equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fifth Mn site, Mn(5) is bonded to one O(5), two equivalent O(6), and three equivalent O(7) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Zn(1)O4 tetrahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Zn(1) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-73°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(2) and four equivalent Mn(4) atoms to form OMn6 octahedra that share corners with four equivalent O(3)Mn5 square pyramids, corners with two equivalent O(2)Mn2Zn2 tetrahedra, edges with two equivalent O(1)Mn6 octahedra, edges with six equivalent O(3)Mn5 square pyramids, and edges with four equivalent O(4)Mn3Zn tetrahedra. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), and two equivalent Zn(1) atoms to form OMn2Zn2 tetrahedra that share  a cornercorner with one O(1)Mn6 octahedra, corners with two equivalent O(3)Mn5 square pyramids, corners with two equivalent O(2)Mn2Zn2 tetrahedra, corners with four equivalent O(4)Mn3Zn tetrahedra, corners with four equivalent O(5)Mn3Zn tetrahedra, and corners with two equivalent O(6)Mn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded to two equivalent Mn(2) and three equivalent Mn(4) atoms to form distorted OMn5 square pyramids that share corners with two equivalent O(1)Mn6 octahedra, corners with two equivalent O(2)Mn2Zn2 tetrahedra, corners with five equivalent O(4)Mn3Zn tetrahedra, edges with three equivalent O(1)Mn6 octahedra, edges with four equivalent O(3)Mn5 square pyramids, and  an edgeedge with one O(4)Mn3Zn tetrahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the fourth O site, O(4) is bonded to one Mn(4), two equivalent Mn(2), and one Zn(1) atom to form OMn3Zn tetrahedra that share corners with five equivalent O(3)Mn5 square pyramids,  a cornercorner with one O(5)Mn3Zn tetrahedra, corners with two equivalent O(4)Mn3Zn tetrahedra, corners with four equivalent O(2)Mn2Zn2 tetrahedra, edges with two equivalent O(1)Mn6 octahedra, and  an edgeedge with one O(3)Mn5 square pyramid. In the fifth O site, O(5) is bonded to one Mn(5), two equivalent Mn(3), and one Zn(1) atom to form OMn3Zn tetrahedra that share  a cornercorner with one O(4)Mn3Zn tetrahedra, corners with two equivalent O(5)Mn3Zn tetrahedra, corners with four equivalent O(2)Mn2Zn2 tetrahedra, corners with four equivalent O(6)Mn5 trigonal bipyramids, and  an edgeedge with one O(6)Mn5 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Mn(1), two equivalent Mn(3), and two equivalent Mn(5) atoms to form distorted OMn5 trigonal bipyramids that share corners with two equivalent O(2)Mn2Zn2 tetrahedra, corners with four equivalent O(5)Mn3Zn tetrahedra,  a cornercorner with one O(6)Mn5 trigonal bipyramid,  an edgeedge with one O(5)Mn3Zn tetrahedra, and edges with two equivalent O(6)Mn5 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Mn(3), two equivalent Mn(1), and three equivalent Mn(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn9Zn2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.150
_cell_length_b   5.151
_cell_length_c   17.487
_cell_angle_alpha   97.918
_cell_angle_beta   92.825
_cell_angle_gamma   97.143
_symmetry_Int_Tables_number   1
_cell_volume   278.248
_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  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.006  0.873  0.129  1.0
  Mn  Mn2  1  0.994  0.127  0.871  1.0
  Mn  Mn3  1  0.020  0.977  0.325  1.0
  Mn  Mn4  1  0.980  0.023  0.675  1.0
  Mn  Mn5  1  0.649  0.287  0.040  1.0
  Mn  Mn6  1  0.351  0.713  0.960  1.0
  Mn  Mn7  1  0.766  0.499  0.417  1.0
  Mn  Mn8  1  0.234  0.501  0.583  1.0
  Zn  Zn9  1  0.497  0.446  0.228  1.0
  Zn  Zn10  1  0.503  0.554  0.772  1.0
  O  O11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.045  0.691  0.228  1.0
  O  O13  1  0.955  0.309  0.772  1.0
  O  O14  1  0.338  0.593  0.064  1.0
  O  O15  1  0.662  0.407  0.936  1.0
  O  O16  1  0.576  0.158  0.140  1.0
  O  O17  1  0.424  0.842  0.860  1.0
  O  O18  1  0.578  0.252  0.319  1.0
  O  O19  1  0.422  0.748  0.681  1.0
  O  O20  1  0.411  0.781  0.396  1.0
  O  O21  1  0.589  0.219  0.604  1.0
  O  O22  1  0.130  0.266  0.471  1.0
  O  O23  1  0.870  0.734  0.529  1.0
[/CIF]
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