The compound described by Sr2Nd2MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Nd(1), and one Mn(1) atom to form distorted OSr4NdMn octahedra that share corners with four equivalent O(4)Nd4Cu2 octahedra, corners with five equivalent O(1)Sr4NdMn octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr4NdMn octahedra, edges with four equivalent O(2)SrNd4Cu octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Nd(1), and one Cu(1) atom to form distorted OSrNd4Cu octahedra that share corners with four equivalent O(3)Sr4Mn2 octahedra, corners with five equivalent O(2)SrNd4Cu octahedra, corners with eight equivalent O(4)Nd4Cu2 octahedra, edges with four equivalent O(1)Sr4NdMn octahedra, edges with four equivalent O(2)SrNd4Cu octahedra, and faces with four equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(3)Sr4Mn2 octahedra, corners with four equivalent O(2)SrNd4Cu octahedra, corners with eight equivalent O(1)Sr4NdMn octahedra, edges with two equivalent O(3)Sr4Mn2 octahedra, faces with four equivalent O(3)Sr4Mn2 octahedra, and faces with four equivalent O(1)Sr4NdMn octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the fourth O site, O(4) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(4)Nd4Cu2 octahedra, corners with four equivalent O(1)Sr4NdMn octahedra, corners with eight equivalent O(2)SrNd4Cu octahedra, edges with two equivalent O(4)Nd4Cu2 octahedra, faces with four equivalent O(4)Nd4Cu2 octahedra, and faces with four equivalent O(2)SrNd4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Nd2MnCuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.853
_cell_length_b   3.853
_cell_length_c   12.671
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.143
_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
  Sr  Sr0  1  0.000  0.000  0.644  1.0
  Sr  Sr1  1  0.000  0.000  0.356  1.0
  Nd  Nd2  1  0.500  0.500  0.138  1.0
  Nd  Nd3  1  0.500  0.500  0.862  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.500  0.315  1.0
  O  O7  1  0.000  0.000  0.841  1.0
  O  O8  1  0.000  0.000  0.159  1.0
  O  O9  1  0.500  0.500  0.685  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.500  0.000  0.500  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by Sr2Nd2MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Nd(1), and one Mn(1) atom to form distorted OSr4NdMn octahedra that share corners with four equivalent O(4)Nd4Cu2 octahedra, corners with five equivalent O(1)Sr4NdMn octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr4NdMn octahedra, edges with four equivalent O(2)SrNd4Cu octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Nd(1), and one Cu(1) atom to form distorted OSrNd4Cu octahedra that share corners with four equivalent O(3)Sr4Mn2 octahedra, corners with five equivalent O(2)SrNd4Cu octahedra, corners with eight equivalent O(4)Nd4Cu2 octahedra, edges with four equivalent O(1)Sr4NdMn octahedra, edges with four equivalent O(2)SrNd4Cu octahedra, and faces with four equivalent O(4)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(3)Sr4Mn2 octahedra, corners with four equivalent O(2)SrNd4Cu octahedra, corners with eight equivalent O(1)Sr4NdMn octahedra, edges with two equivalent O(3)Sr4Mn2 octahedra, faces with four equivalent O(3)Sr4Mn2 octahedra, and faces with four equivalent O(1)Sr4NdMn octahedra. The corner-sharing octahedral tilt angles range from 0-51°. In the fourth O site, O(4) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(4)Nd4Cu2 octahedra, corners with four equivalent O(1)Sr4NdMn octahedra, corners with eight equivalent O(2)SrNd4Cu octahedra, edges with two equivalent O(4)Nd4Cu2 octahedra, faces with four equivalent O(4)Nd4Cu2 octahedra, and faces with four equivalent O(2)SrNd4Cu octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Nd2MnCuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.853
_cell_length_b   3.853
_cell_length_c   12.671
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.143
_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
  Sr  Sr0  1  0.000  0.000  0.644  1.0
  Sr  Sr1  1  0.000  0.000  0.356  1.0
  Nd  Nd2  1  0.500  0.500  0.138  1.0
  Nd  Nd3  1  0.500  0.500  0.862  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.500  0.500  0.315  1.0
  O  O7  1  0.000  0.000  0.841  1.0
  O  O8  1  0.000  0.000  0.159  1.0
  O  O9  1  0.500  0.500  0.685  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.500  0.000  0.500  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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