The crystal structure described by NdMn5(CuO6)2 crystallizes in the orthorhombic Immm space group. Nd(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form NdO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), two equivalent Mn(1), and one Cu(1) atom. In the second O site, O(2) is bonded to one Nd(1), two equivalent Mn(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing ONdMn2Cu tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_NdMn5(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.500
_cell_length_b   6.500
_cell_length_c   6.500
_cell_angle_alpha   110.619
_cell_angle_beta   109.347
_cell_angle_gamma   108.455
_symmetry_Int_Tables_number   1
_cell_volume   211.332
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.312  0.824  0.136  1.0
  O  O9  1  0.312  0.176  0.488  1.0
  O  O10  1  0.688  0.824  0.512  1.0
  O  O11  1  0.688  0.176  0.864  1.0
  O  O12  1  0.169  0.864  0.695  1.0
  O  O13  1  0.831  0.527  0.695  1.0
  O  O14  1  0.169  0.473  0.305  1.0
  O  O15  1  0.831  0.136  0.305  1.0
  O  O16  1  0.474  0.302  0.172  1.0
  O  O17  1  0.130  0.302  0.828  1.0
  O  O18  1  0.870  0.698  0.172  1.0
  O  O19  1  0.526  0.698  0.828  1.0
[/CIF]
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The crystal structure described by NdMn5(CuO6)2 crystallizes in the orthorhombic Immm space group. Nd(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form NdO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), two equivalent Mn(1), and one Cu(1) atom. In the second O site, O(2) is bonded to one Nd(1), two equivalent Mn(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing ONdMn2Cu tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_NdMn5(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.500
_cell_length_b   6.500
_cell_length_c   6.500
_cell_angle_alpha   110.619
_cell_angle_beta   109.347
_cell_angle_gamma   108.455
_symmetry_Int_Tables_number   1
_cell_volume   211.332
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.312  0.824  0.136  1.0
  O  O9  1  0.312  0.176  0.488  1.0
  O  O10  1  0.688  0.824  0.512  1.0
  O  O11  1  0.688  0.176  0.864  1.0
  O  O12  1  0.169  0.864  0.695  1.0
  O  O13  1  0.831  0.527  0.695  1.0
  O  O14  1  0.169  0.473  0.305  1.0
  O  O15  1  0.831  0.136  0.305  1.0
  O  O16  1  0.474  0.302  0.172  1.0
  O  O17  1  0.130  0.302  0.828  1.0
  O  O18  1  0.870  0.698  0.172  1.0
  O  O19  1  0.526  0.698  0.828  1.0
[/CIF]
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