The material described by Ba2MgNd4(CuO5)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Mg(1), one Cu(1), two equivalent Cu(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Mg(1) is bonded in a distorted square co-planar geometry to one Ba(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. In the fourth Nd site, Nd(4) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(3), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Nd(2), one Nd(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(3), and one Cu(2) atom to form a mixture of distorted edge and face-sharing OBa2Nd2Cu square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Mg(1), one Nd(1), one Nd(2), one Nd(4), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Nd(3), and one Nd(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Nd4Mg(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.995
_cell_length_b   6.482
_cell_length_c   7.656
_cell_angle_alpha   86.027
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.814
_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
  Ba  Ba0  1  0.000  0.429  0.424  1.0
  Ba  Ba1  1  0.000  0.011  0.041  1.0
  Nd  Nd2  1  0.500  0.811  0.352  1.0
  Nd  Nd3  1  0.500  0.705  0.875  1.0
  Nd  Nd4  1  0.500  0.318  0.181  1.0
  Nd  Nd5  1  0.500  0.207  0.696  1.0
  Mg  Mg6  1  0.000  0.657  0.742  1.0
  Cu  Cu7  1  0.000  0.506  0.037  1.0
  Cu  Cu8  1  0.000  0.969  0.497  1.0
  O  O9  1  0.257  0.638  0.157  1.0
  O  O10  1  0.237  0.428  0.819  1.0
  O  O11  1  0.244  0.108  0.329  1.0
  O  O12  1  0.243  0.870  0.681  1.0
  O  O13  1  0.743  0.638  0.157  1.0
  O  O14  1  0.757  0.870  0.681  1.0
  O  O15  1  0.756  0.108  0.329  1.0
  O  O16  1  0.763  0.428  0.819  1.0
  O  O17  1  0.500  0.039  0.992  1.0
  O  O18  1  0.500  0.470  0.470  1.0
[/CIF]
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The material described by Ba2MgNd4(CuO5)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Mg(1), one Cu(1), two equivalent Cu(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Mg(1) is bonded in a distorted square co-planar geometry to one Ba(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. In the fourth Nd site, Nd(4) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(3), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mg(1), one Nd(2), one Nd(4), and one Cu(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(3), and one Cu(2) atom to form a mixture of distorted edge and face-sharing OBa2Nd2Cu square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Mg(1), one Nd(1), one Nd(2), one Nd(4), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Nd(3), and one Nd(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Nd4Mg(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.995
_cell_length_b   6.482
_cell_length_c   7.656
_cell_angle_alpha   86.027
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.814
_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
  Ba  Ba0  1  0.000  0.429  0.424  1.0
  Ba  Ba1  1  0.000  0.011  0.041  1.0
  Nd  Nd2  1  0.500  0.811  0.352  1.0
  Nd  Nd3  1  0.500  0.705  0.875  1.0
  Nd  Nd4  1  0.500  0.318  0.181  1.0
  Nd  Nd5  1  0.500  0.207  0.696  1.0
  Mg  Mg6  1  0.000  0.657  0.742  1.0
  Cu  Cu7  1  0.000  0.506  0.037  1.0
  Cu  Cu8  1  0.000  0.969  0.497  1.0
  O  O9  1  0.257  0.638  0.157  1.0
  O  O10  1  0.237  0.428  0.819  1.0
  O  O11  1  0.244  0.108  0.329  1.0
  O  O12  1  0.243  0.870  0.681  1.0
  O  O13  1  0.743  0.638  0.157  1.0
  O  O14  1  0.757  0.870  0.681  1.0
  O  O15  1  0.756  0.108  0.329  1.0
  O  O16  1  0.763  0.428  0.819  1.0
  O  O17  1  0.500  0.039  0.992  1.0
  O  O18  1  0.500  0.470  0.470  1.0
[/CIF]
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