The material described by MgMn4(CuO4)3 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to one O(2), one O(8), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. 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(5) 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(4) and two equivalent O(7) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one Cu(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Mn(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Cu(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OMgMn2Cu tetrahedra. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OMgMn2Cu tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), one Mn(2), and one Cu(2) atom. In the eighth O site, O(8) is bonded to one Mg(1), two equivalent Mn(2), and one Cu(3) atom to form edge-sharing OMgMn2Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   6.375
_cell_length_c   6.375
_cell_angle_alpha   110.648
_cell_angle_beta   107.317
_cell_angle_gamma   110.453
_symmetry_Int_Tables_number   1
_cell_volume   199.362
_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
  Mg  Mg0  1  0.102  0.063  0.040  1.0
  Mn  Mn1  1  0.016  0.012  0.503  1.0
  Mn  Mn2  1  0.016  0.513  0.004  1.0
  Mn  Mn3  1  0.531  0.525  0.519  1.0
  Mn  Mn4  1  0.531  0.013  0.007  1.0
  Cu  Cu5  1  0.515  0.507  0.007  1.0
  Cu  Cu6  1  0.024  0.516  0.508  1.0
  Cu  Cu7  1  0.516  0.015  0.501  1.0
  O  O8  1  0.524  0.836  0.687  1.0
  O  O9  1  0.155  0.842  0.313  1.0
  O  O10  1  0.877  0.189  0.688  1.0
  O  O11  1  0.185  0.311  0.475  1.0
  O  O12  1  0.306  0.482  0.160  1.0
  O  O13  1  0.715  0.519  0.846  1.0
  O  O14  1  0.858  0.321  0.143  1.0
  O  O15  1  0.715  0.869  0.195  1.0
  O  O16  1  0.493  0.189  0.304  1.0
  O  O17  1  0.185  0.710  0.874  1.0
  O  O18  1  0.858  0.715  0.537  1.0
  O  O19  1  0.306  0.145  0.824  1.0
[/CIF]
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The material described by MgMn4(CuO4)3 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to one O(2), one O(8), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. 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(5) 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(4) and two equivalent O(7) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one Cu(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Mn(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Cu(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OMgMn2Cu tetrahedra. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OMgMn2Cu tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), one Mn(2), and one Cu(2) atom. In the eighth O site, O(8) is bonded to one Mg(1), two equivalent Mn(2), and one Cu(3) atom to form edge-sharing OMgMn2Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   6.375
_cell_length_c   6.375
_cell_angle_alpha   110.648
_cell_angle_beta   107.317
_cell_angle_gamma   110.453
_symmetry_Int_Tables_number   1
_cell_volume   199.362
_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
  Mg  Mg0  1  0.102  0.063  0.040  1.0
  Mn  Mn1  1  0.016  0.012  0.503  1.0
  Mn  Mn2  1  0.016  0.513  0.004  1.0
  Mn  Mn3  1  0.531  0.525  0.519  1.0
  Mn  Mn4  1  0.531  0.013  0.007  1.0
  Cu  Cu5  1  0.515  0.507  0.007  1.0
  Cu  Cu6  1  0.024  0.516  0.508  1.0
  Cu  Cu7  1  0.516  0.015  0.501  1.0
  O  O8  1  0.524  0.836  0.687  1.0
  O  O9  1  0.155  0.842  0.313  1.0
  O  O10  1  0.877  0.189  0.688  1.0
  O  O11  1  0.185  0.311  0.475  1.0
  O  O12  1  0.306  0.482  0.160  1.0
  O  O13  1  0.715  0.519  0.846  1.0
  O  O14  1  0.858  0.321  0.143  1.0
  O  O15  1  0.715  0.869  0.195  1.0
  O  O16  1  0.493  0.189  0.304  1.0
  O  O17  1  0.185  0.710  0.874  1.0
  O  O18  1  0.858  0.715  0.537  1.0
  O  O19  1  0.306  0.145  0.824  1.0
[/CIF]
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