The material described by GdCu3Mn4O12 crystallizes in the triclinic P-1 space group. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form GdO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. 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(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-43°. 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(1) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Mn(2), one Mn(3), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OGdMn2Cu tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Gd(1), one Mn(1), one Mn(3), and one Cu(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), one Mn(1), one Mn(2), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Gd(1), one Mn(3), one Mn(4), and one Cu(2) atom. In the fifth O site, O(5) is bonded to one Gd(1), one Mn(1), one Mn(4), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OGdMn2Cu tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Gd(1), one Mn(2), one Mn(4), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   6.458
_cell_length_c   6.452
_cell_angle_alpha   111.005
_cell_angle_beta   110.612
_cell_angle_gamma   107.008
_symmetry_Int_Tables_number   1
_cell_volume   203.825
_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
  Gd  Gd0  1  0.000  1.000  1.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.531  0.834  0.703  1.0
  O  O9  1  0.180  0.313  0.480  1.0
  O  O10  1  0.820  0.687  0.520  1.0
  O  O11  1  0.695  0.873  0.171  1.0
  O  O12  1  0.303  0.474  0.178  1.0
  O  O13  1  0.131  0.833  0.302  1.0
  O  O14  1  0.697  0.526  0.822  1.0
  O  O15  1  0.305  0.127  0.829  1.0
  O  O16  1  0.189  0.709  0.865  1.0
  O  O17  1  0.811  0.291  0.135  1.0
  O  O18  1  0.869  0.167  0.698  1.0
  O  O19  1  0.469  0.166  0.297  1.0
[/CIF]
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The material described by GdCu3Mn4O12 crystallizes in the triclinic P-1 space group. Gd(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form GdO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. 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(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-43°. 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(1) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Mn(2), one Mn(3), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OGdMn2Cu tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Gd(1), one Mn(1), one Mn(3), and one Cu(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), one Mn(1), one Mn(2), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Gd(1), one Mn(3), one Mn(4), and one Cu(2) atom. In the fifth O site, O(5) is bonded to one Gd(1), one Mn(1), one Mn(4), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OGdMn2Cu tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Gd(1), one Mn(2), one Mn(4), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   6.458
_cell_length_c   6.452
_cell_angle_alpha   111.005
_cell_angle_beta   110.612
_cell_angle_gamma   107.008
_symmetry_Int_Tables_number   1
_cell_volume   203.825
_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
  Gd  Gd0  1  0.000  1.000  1.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.531  0.834  0.703  1.0
  O  O9  1  0.180  0.313  0.480  1.0
  O  O10  1  0.820  0.687  0.520  1.0
  O  O11  1  0.695  0.873  0.171  1.0
  O  O12  1  0.303  0.474  0.178  1.0
  O  O13  1  0.131  0.833  0.302  1.0
  O  O14  1  0.697  0.526  0.822  1.0
  O  O15  1  0.305  0.127  0.829  1.0
  O  O16  1  0.189  0.709  0.865  1.0
  O  O17  1  0.811  0.291  0.135  1.0
  O  O18  1  0.869  0.167  0.698  1.0
  O  O19  1  0.469  0.166  0.297  1.0
[/CIF]
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