The material described by Ba2MgNd2Cu2(BO5)2 crystallizes in the tetragonal P4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(2), and four equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to one Ba(2) and four equivalent O(1) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nd(1), one Nd(2), and one B(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba2Nd2MgCu2(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.595
_cell_length_c   8.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.693
_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  0.500  0.500  0.537  1.0
  Ba  Ba1  1  0.000  0.000  0.597  1.0
  Nd  Nd2  1  0.500  0.500  0.987  1.0
  Nd  Nd3  1  0.000  0.000  0.957  1.0
  Mg  Mg4  1  0.000  0.000  0.261  1.0
  Cu  Cu5  1  0.000  0.500  0.803  1.0
  Cu  Cu6  1  0.500  0.000  0.803  1.0
  B  B7  1  0.500  0.000  0.249  1.0
  B  B8  1  0.000  0.500  0.249  1.0
  O  O9  1  0.324  0.129  0.168  1.0
  O  O10  1  0.129  0.676  0.168  1.0
  O  O11  1  0.000  0.500  0.412  1.0
  O  O12  1  0.500  0.000  0.412  1.0
  O  O13  1  0.871  0.324  0.168  1.0
  O  O14  1  0.676  0.871  0.168  1.0
  O  O15  1  0.267  0.754  0.808  1.0
  O  O16  1  0.246  0.267  0.808  1.0
  O  O17  1  0.754  0.733  0.808  1.0
  O  O18  1  0.733  0.246  0.808  1.0
[/CIF]
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The material described by Ba2MgNd2Cu2(BO5)2 crystallizes in the tetragonal P4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(2), and four equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to one Ba(2) and four equivalent O(1) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nd(1), one Nd(2), and one B(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba2Nd2MgCu2(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.595
_cell_length_c   8.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.693
_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  0.500  0.500  0.537  1.0
  Ba  Ba1  1  0.000  0.000  0.597  1.0
  Nd  Nd2  1  0.500  0.500  0.987  1.0
  Nd  Nd3  1  0.000  0.000  0.957  1.0
  Mg  Mg4  1  0.000  0.000  0.261  1.0
  Cu  Cu5  1  0.000  0.500  0.803  1.0
  Cu  Cu6  1  0.500  0.000  0.803  1.0
  B  B7  1  0.500  0.000  0.249  1.0
  B  B8  1  0.000  0.500  0.249  1.0
  O  O9  1  0.324  0.129  0.168  1.0
  O  O10  1  0.129  0.676  0.168  1.0
  O  O11  1  0.000  0.500  0.412  1.0
  O  O12  1  0.500  0.000  0.412  1.0
  O  O13  1  0.871  0.324  0.168  1.0
  O  O14  1  0.676  0.871  0.168  1.0
  O  O15  1  0.267  0.754  0.808  1.0
  O  O16  1  0.246  0.267  0.808  1.0
  O  O17  1  0.754  0.733  0.808  1.0
  O  O18  1  0.733  0.246  0.808  1.0
[/CIF]
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