The crystal structure described by Mn4Zn(CuO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-44°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Zn(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), one Cu(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), one Cu(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Cu(3), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Mn4Zn(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.401
_cell_length_b   6.396
_cell_length_c   6.348
_cell_angle_alpha   109.885
_cell_angle_beta   107.212
_cell_angle_gamma   111.523
_symmetry_Int_Tables_number   1
_cell_volume   199.337
_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  0.000  1.0
  Mn  Mn1  1  1.000  1.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  1.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  1.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  1.000  1.0
  O  O8  1  0.139  0.829  0.319  1.0
  O  O9  1  0.861  0.171  0.681  1.0
  O  O10  1  0.507  0.821  0.681  1.0
  O  O11  1  0.164  0.299  0.462  1.0
  O  O12  1  0.322  0.473  0.182  1.0
  O  O13  1  0.296  0.137  0.821  1.0
  O  O14  1  0.176  0.692  0.869  1.0
  O  O15  1  0.678  0.527  0.818  1.0
  O  O16  1  0.493  0.179  0.319  1.0
  O  O17  1  0.836  0.701  0.538  1.0
  O  O18  1  0.704  0.863  0.179  1.0
  O  O19  1  0.824  0.308  0.131  1.0
[/CIF]
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The crystal structure described by Mn4Zn(CuO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-44°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Zn(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), one Cu(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), one Cu(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Cu(3), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Mn4Zn(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.401
_cell_length_b   6.396
_cell_length_c   6.348
_cell_angle_alpha   109.885
_cell_angle_beta   107.212
_cell_angle_gamma   111.523
_symmetry_Int_Tables_number   1
_cell_volume   199.337
_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  0.000  1.0
  Mn  Mn1  1  1.000  1.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  1.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  1.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  1.000  1.0
  O  O8  1  0.139  0.829  0.319  1.0
  O  O9  1  0.861  0.171  0.681  1.0
  O  O10  1  0.507  0.821  0.681  1.0
  O  O11  1  0.164  0.299  0.462  1.0
  O  O12  1  0.322  0.473  0.182  1.0
  O  O13  1  0.296  0.137  0.821  1.0
  O  O14  1  0.176  0.692  0.869  1.0
  O  O15  1  0.678  0.527  0.818  1.0
  O  O16  1  0.493  0.179  0.319  1.0
  O  O17  1  0.836  0.701  0.538  1.0
  O  O18  1  0.704  0.863  0.179  1.0
  O  O19  1  0.824  0.308  0.131  1.0
[/CIF]
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