The material structure described by MgMn4CuO8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cu(1) atom to form OMgMn3Cu square pyramids that share corners with five equivalent O(3)MgMn3Cu square pyramids and edges with four equivalent O(4)MgMn4 square pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form OMgMn4 square pyramids that share corners with five equivalent O(4)MgMn4 square pyramids and edges with four equivalent O(3)MgMn3Cu square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.220
_cell_length_b   6.005
_cell_length_c   6.055
_cell_angle_alpha   84.475
_cell_angle_beta   58.332
_cell_angle_gamma   57.981
_symmetry_Int_Tables_number   1
_cell_volume   157.931
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.443  0.274  0.794  1.0
  O  O7  1  0.988  0.280  0.797  1.0
  O  O8  1  0.475  0.760  0.782  1.0
  O  O9  1  0.019  0.721  0.745  1.0
  O  O10  1  0.981  0.279  0.255  1.0
  O  O11  1  0.525  0.240  0.218  1.0
  O  O12  1  0.012  0.720  0.203  1.0
  O  O13  1  0.557  0.726  0.206  1.0
[/CIF]
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The material structure described by MgMn4CuO8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cu(1) atom to form OMgMn3Cu square pyramids that share corners with five equivalent O(3)MgMn3Cu square pyramids and edges with four equivalent O(4)MgMn4 square pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form OMgMn4 square pyramids that share corners with five equivalent O(4)MgMn4 square pyramids and edges with four equivalent O(3)MgMn3Cu square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.220
_cell_length_b   6.005
_cell_length_c   6.055
_cell_angle_alpha   84.475
_cell_angle_beta   58.332
_cell_angle_gamma   57.981
_symmetry_Int_Tables_number   1
_cell_volume   157.931
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.443  0.274  0.794  1.0
  O  O7  1  0.988  0.280  0.797  1.0
  O  O8  1  0.475  0.760  0.782  1.0
  O  O9  1  0.019  0.721  0.745  1.0
  O  O10  1  0.981  0.279  0.255  1.0
  O  O11  1  0.525  0.240  0.218  1.0
  O  O12  1  0.012  0.720  0.203  1.0
  O  O13  1  0.557  0.726  0.206  1.0
[/CIF]
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