The compound described by Ba6Nd2Y(MoO6)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(7), and three equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with five equivalent Ba(2)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Y(1)O6 octahedra,  a faceface with one Mo(1)O6 octahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with three equivalent Mo(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nd(1)O6 octahedra, faces with two equivalent Y(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. Nd(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form NdO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. Y(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form YO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), one O(7), one O(8), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the fourth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom. In the fifth O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Nd(1), and one Mo(2) atom to form a mixture of distorted edge and corner-sharing OBa4NdMo octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(1) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the eighth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Nd2Y(MoO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.487
_cell_length_b   10.487
_cell_length_c   6.091
_cell_angle_alpha   73.282
_cell_angle_beta   73.282
_cell_angle_gamma   48.762
_symmetry_Int_Tables_number   1
_cell_volume   477.917
_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  0.916  0.416  0.334  1.0
  Ba  Ba1  1  0.250  0.750  0.000  1.0
  Ba  Ba2  1  0.584  0.084  0.666  1.0
  Ba  Ba3  1  0.750  0.250  0.000  1.0
  Ba  Ba4  1  0.084  0.584  0.666  1.0
  Ba  Ba5  1  0.416  0.916  0.334  1.0
  Nd  Nd6  1  0.167  0.167  0.833  1.0
  Nd  Nd7  1  0.833  0.833  0.167  1.0
  Y  Y8  1  0.500  0.500  0.500  1.0
  Mo  Mo9  1  0.000  0.000  0.500  1.0
  Mo  Mo10  1  0.335  0.335  0.164  1.0
  Mo  Mo11  1  0.665  0.665  0.836  1.0
  O  O12  1  0.900  0.432  0.834  1.0
  O  O13  1  0.231  0.769  0.500  1.0
  O  O14  1  0.568  0.100  0.166  1.0
  O  O15  1  0.769  0.231  0.500  1.0
  O  O16  1  0.100  0.568  0.166  1.0
  O  O17  1  0.432  0.900  0.834  1.0
  O  O18  1  0.751  0.751  0.547  1.0
  O  O19  1  0.422  0.422  0.868  1.0
  O  O20  1  0.090  0.090  0.212  1.0
  O  O21  1  0.910  0.910  0.788  1.0
  O  O22  1  0.578  0.578  0.132  1.0
  O  O23  1  0.249  0.249  0.453  1.0
  O  O24  1  0.067  0.067  0.698  1.0
  O  O25  1  0.730  0.730  0.033  1.0
  O  O26  1  0.402  0.402  0.363  1.0
  O  O27  1  0.933  0.933  0.302  1.0
  O  O28  1  0.598  0.598  0.637  1.0
  O  O29  1  0.270  0.270  0.967  1.0
[/CIF]
.
The compound described by Ba6Nd2Y(MoO6)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), two equivalent O(3), two equivalent O(7), and three equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with five equivalent Ba(2)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Y(1)O6 octahedra,  a faceface with one Mo(1)O6 octahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with three equivalent Mo(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nd(1)O6 octahedra, faces with two equivalent Y(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. Nd(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form NdO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. Y(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form YO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), one O(7), one O(8), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Nd(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Mo(1) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the fourth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom. In the fifth O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Nd(1), and one Mo(2) atom to form a mixture of distorted edge and corner-sharing OBa4NdMo octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(1) atom. In the seventh O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(2) atom. In the eighth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Y(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Nd2Y(MoO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.487
_cell_length_b   10.487
_cell_length_c   6.091
_cell_angle_alpha   73.282
_cell_angle_beta   73.282
_cell_angle_gamma   48.762
_symmetry_Int_Tables_number   1
_cell_volume   477.917
_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  0.916  0.416  0.334  1.0
  Ba  Ba1  1  0.250  0.750  0.000  1.0
  Ba  Ba2  1  0.584  0.084  0.666  1.0
  Ba  Ba3  1  0.750  0.250  0.000  1.0
  Ba  Ba4  1  0.084  0.584  0.666  1.0
  Ba  Ba5  1  0.416  0.916  0.334  1.0
  Nd  Nd6  1  0.167  0.167  0.833  1.0
  Nd  Nd7  1  0.833  0.833  0.167  1.0
  Y  Y8  1  0.500  0.500  0.500  1.0
  Mo  Mo9  1  0.000  0.000  0.500  1.0
  Mo  Mo10  1  0.335  0.335  0.164  1.0
  Mo  Mo11  1  0.665  0.665  0.836  1.0
  O  O12  1  0.900  0.432  0.834  1.0
  O  O13  1  0.231  0.769  0.500  1.0
  O  O14  1  0.568  0.100  0.166  1.0
  O  O15  1  0.769  0.231  0.500  1.0
  O  O16  1  0.100  0.568  0.166  1.0
  O  O17  1  0.432  0.900  0.834  1.0
  O  O18  1  0.751  0.751  0.547  1.0
  O  O19  1  0.422  0.422  0.868  1.0
  O  O20  1  0.090  0.090  0.212  1.0
  O  O21  1  0.910  0.910  0.788  1.0
  O  O22  1  0.578  0.578  0.132  1.0
  O  O23  1  0.249  0.249  0.453  1.0
  O  O24  1  0.067  0.067  0.698  1.0
  O  O25  1  0.730  0.730  0.033  1.0
  O  O26  1  0.402  0.402  0.363  1.0
  O  O27  1  0.933  0.933  0.302  1.0
  O  O28  1  0.598  0.598  0.637  1.0
  O  O29  1  0.270  0.270  0.967  1.0
[/CIF]
.