The crystal structure described by NdMn4CoO12 crystallizes in the orthorhombic Amm2 space group. Nd(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-47°. Co(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nd(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdMn4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.153
_cell_length_c   7.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.616
_symmetry_Int_Tables_number   1
_cell_volume   205.649
_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  0.969  0.031  0.000  1.0
  Mn  Mn1  1  0.500  0.999  0.260  1.0
  Mn  Mn2  1  0.500  0.999  0.740  1.0
  Mn  Mn3  1  0.001  0.500  0.740  1.0
  Mn  Mn4  1  0.001  0.500  0.260  1.0
  Co  Co5  1  0.525  0.475  0.500  1.0
  O  O6  1  0.182  0.178  0.254  1.0
  O  O7  1  0.822  0.818  0.254  1.0
  O  O8  1  0.822  0.818  0.746  1.0
  O  O9  1  0.182  0.178  0.746  1.0
  O  O10  1  0.334  0.666  0.327  1.0
  O  O11  1  0.694  0.306  0.198  1.0
  O  O12  1  0.694  0.306  0.802  1.0
  O  O13  1  0.334  0.666  0.673  1.0
  O  O14  1  0.457  0.938  0.000  1.0
  O  O15  1  0.523  0.111  0.500  1.0
  O  O16  1  0.062  0.543  0.000  1.0
  O  O17  1  0.889  0.477  0.500  1.0
[/CIF]
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The crystal structure described by NdMn4CoO12 crystallizes in the orthorhombic Amm2 space group. Nd(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 22-47°. Co(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nd(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdMn4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.153
_cell_length_b   5.153
_cell_length_c   7.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.616
_symmetry_Int_Tables_number   1
_cell_volume   205.649
_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  0.969  0.031  0.000  1.0
  Mn  Mn1  1  0.500  0.999  0.260  1.0
  Mn  Mn2  1  0.500  0.999  0.740  1.0
  Mn  Mn3  1  0.001  0.500  0.740  1.0
  Mn  Mn4  1  0.001  0.500  0.260  1.0
  Co  Co5  1  0.525  0.475  0.500  1.0
  O  O6  1  0.182  0.178  0.254  1.0
  O  O7  1  0.822  0.818  0.254  1.0
  O  O8  1  0.822  0.818  0.746  1.0
  O  O9  1  0.182  0.178  0.746  1.0
  O  O10  1  0.334  0.666  0.327  1.0
  O  O11  1  0.694  0.306  0.198  1.0
  O  O12  1  0.694  0.306  0.802  1.0
  O  O13  1  0.334  0.666  0.673  1.0
  O  O14  1  0.457  0.938  0.000  1.0
  O  O15  1  0.523  0.111  0.500  1.0
  O  O16  1  0.062  0.543  0.000  1.0
  O  O17  1  0.889  0.477  0.500  1.0
[/CIF]
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