The material structure described by Ba2MgNdBiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Nd(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form NdO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Bi(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Nd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Nd(1), and one Bi(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa2NdMgBi trigonal bipyramids. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa2NdMgBi trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2NdMgBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.390
_cell_length_b   6.390
_cell_length_c   6.841
_cell_angle_alpha   85.330
_cell_angle_beta   123.773
_cell_angle_gamma   119.471
_symmetry_Int_Tables_number   1
_cell_volume   194.877
_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  0.031  0.797  0.828  1.0
  Ba  Ba1  1  0.969  0.203  0.172  1.0
  Nd  Nd2  1  0.500  0.999  0.500  1.0
  Mg  Mg3  1  1.000  0.500  0.500  1.0
  Bi  Bi4  1  0.500  0.500  0.999  1.0
  O  O5  1  0.370  0.263  0.633  1.0
  O  O6  1  0.631  0.738  0.368  1.0
  O  O7  1  0.985  0.344  0.773  1.0
  O  O8  1  0.015  0.656  0.227  1.0
  O  O9  1  0.570  0.212  0.227  1.0
  O  O10  1  0.429  0.788  0.773  1.0
[/CIF]
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The material structure described by Ba2MgNdBiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Nd(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form NdO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Bi(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Nd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Nd(1), and one Bi(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa2NdMgBi trigonal bipyramids. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Bi(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa2NdMgBi trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2NdMgBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.390
_cell_length_b   6.390
_cell_length_c   6.841
_cell_angle_alpha   85.330
_cell_angle_beta   123.773
_cell_angle_gamma   119.471
_symmetry_Int_Tables_number   1
_cell_volume   194.877
_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  0.031  0.797  0.828  1.0
  Ba  Ba1  1  0.969  0.203  0.172  1.0
  Nd  Nd2  1  0.500  0.999  0.500  1.0
  Mg  Mg3  1  1.000  0.500  0.500  1.0
  Bi  Bi4  1  0.500  0.500  0.999  1.0
  O  O5  1  0.370  0.263  0.633  1.0
  O  O6  1  0.631  0.738  0.368  1.0
  O  O7  1  0.985  0.344  0.773  1.0
  O  O8  1  0.015  0.656  0.227  1.0
  O  O9  1  0.570  0.212  0.227  1.0
  O  O10  1  0.429  0.788  0.773  1.0
[/CIF]
.