The material structure described by BaNdZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Nd(3)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(4), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with four equivalent Nd(2)O12 cuboctahedra, corners with four equivalent Nd(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Nd(3)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Nd(3)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Nd(3)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with two equivalent Nd(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Nd(2)O12 cuboctahedra, corners with four equivalent Nd(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the second Nd site, Nd(2) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Nd(1)O12 cuboctahedra, corners with four equivalent Nd(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Nd(3)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the third Nd site, Nd(3) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(6) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with two equivalent Nd(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the fourth Nd site, Nd(4) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(6) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Nd(1)O12 cuboctahedra, corners with four equivalent Nd(2)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Nd(3)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra,  a faceface with one Nd(1)O12 cuboctahedra,  a faceface with one Nd(2)O12 cuboctahedra,  a faceface with one Nd(3)O12 cuboctahedra, and  a faceface with one Nd(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to one Ba(1), one Ba(4), one Nd(1), one Nd(2), and two equivalent Zr(1) atoms. In the second O site, O(6) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), one Nd(3), one Nd(4), and two equivalent Zr(1) atoms. In the third O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Nd(2), one Nd(3), and two equivalent Zr(1) atoms. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Ba(3), one Ba(4), one Nd(1), one Nd(4), and two equivalent Zr(1) atoms. In the fifth O site, O(3) is bonded in a distorted linear geometry to one Ba(4), one Nd(2), one Nd(3), one Nd(4), and two equivalent Zr(1) atoms. In the sixth O site, O(4) is bonded to one Ba(1), one Ba(2), one Ba(3), one Nd(1), and two equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing OBa3NdZr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.394
_cell_length_b   8.407
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   89.996
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.844
_cell_formula_units_Z   4
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  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Nd  Nd4  1  0.000  0.000  0.500  1.0
  Nd  Nd5  1  0.000  0.500  0.000  1.0
  Nd  Nd6  1  0.500  0.500  0.000  1.0
  Nd  Nd7  1  0.500  0.000  0.000  1.0
  Zr  Zr8  1  0.751  0.751  0.247  1.0
  Zr  Zr9  1  0.751  0.249  0.247  1.0
  Zr  Zr10  1  0.250  0.750  0.247  1.0
  Zr  Zr11  1  0.250  0.250  0.247  1.0
  Zr  Zr12  1  0.750  0.750  0.753  1.0
  Zr  Zr13  1  0.750  0.250  0.753  1.0
  Zr  Zr14  1  0.249  0.751  0.753  1.0
  Zr  Zr15  1  0.249  0.249  0.753  1.0
  O  O16  1  0.748  0.500  0.233  1.0
  O  O17  1  0.744  0.000  0.239  1.0
  O  O18  1  0.252  0.500  0.233  1.0
  O  O19  1  0.256  0.000  0.239  1.0
  O  O20  1  0.748  0.500  0.767  1.0
  O  O21  1  0.744  0.000  0.761  1.0
  O  O22  1  0.252  0.500  0.767  1.0
  O  O23  1  0.256  0.000  0.761  1.0
  O  O24  1  0.745  0.745  1.000  1.0
  O  O25  1  0.745  0.255  1.000  1.0
  O  O26  1  0.255  0.745  0.000  1.0
  O  O27  1  0.255  0.255  0.000  1.0
  O  O28  1  0.757  0.757  0.500  1.0
  O  O29  1  0.757  0.243  0.500  1.0
  O  O30  1  0.243  0.757  0.500  1.0
  O  O31  1  0.243  0.243  0.500  1.0
  O  O32  1  0.000  0.744  0.239  1.0
  O  O33  1  0.000  0.256  0.239  1.0
  O  O34  1  0.500  0.748  0.233  1.0
  O  O35  1  0.500  0.252  0.233  1.0
  O  O36  1  1.000  0.744  0.761  1.0
  O  O37  1  1.000  0.256  0.761  1.0
  O  O38  1  0.500  0.748  0.767  1.0
  O  O39  1  0.500  0.252  0.767  1.0
[/CIF]
.
The material structure described by BaNdZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Nd(3)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(4), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with four equivalent Nd(2)O12 cuboctahedra, corners with four equivalent Nd(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Nd(3)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, corners with four equivalent Nd(3)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Nd(3)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with two equivalent Nd(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Nd(2)O12 cuboctahedra, corners with four equivalent Nd(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the second Nd site, Nd(2) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Nd(1)O12 cuboctahedra, corners with four equivalent Nd(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Nd(3)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the third Nd site, Nd(3) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(6) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with two equivalent Nd(4)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the fourth Nd site, Nd(4) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(6) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Nd(1)O12 cuboctahedra, corners with four equivalent Nd(2)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Nd(3)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra,  a faceface with one Ba(4)O12 cuboctahedra,  a faceface with one Nd(1)O12 cuboctahedra,  a faceface with one Nd(2)O12 cuboctahedra,  a faceface with one Nd(3)O12 cuboctahedra, and  a faceface with one Nd(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to one Ba(1), one Ba(4), one Nd(1), one Nd(2), and two equivalent Zr(1) atoms. In the second O site, O(6) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), one Nd(3), one Nd(4), and two equivalent Zr(1) atoms. In the third O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Nd(2), one Nd(3), and two equivalent Zr(1) atoms. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Ba(3), one Ba(4), one Nd(1), one Nd(4), and two equivalent Zr(1) atoms. In the fifth O site, O(3) is bonded in a distorted linear geometry to one Ba(4), one Nd(2), one Nd(3), one Nd(4), and two equivalent Zr(1) atoms. In the sixth O site, O(4) is bonded to one Ba(1), one Ba(2), one Ba(3), one Nd(1), and two equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing OBa3NdZr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.394
_cell_length_b   8.407
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   89.996
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.844
_cell_formula_units_Z   4
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  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Nd  Nd4  1  0.000  0.000  0.500  1.0
  Nd  Nd5  1  0.000  0.500  0.000  1.0
  Nd  Nd6  1  0.500  0.500  0.000  1.0
  Nd  Nd7  1  0.500  0.000  0.000  1.0
  Zr  Zr8  1  0.751  0.751  0.247  1.0
  Zr  Zr9  1  0.751  0.249  0.247  1.0
  Zr  Zr10  1  0.250  0.750  0.247  1.0
  Zr  Zr11  1  0.250  0.250  0.247  1.0
  Zr  Zr12  1  0.750  0.750  0.753  1.0
  Zr  Zr13  1  0.750  0.250  0.753  1.0
  Zr  Zr14  1  0.249  0.751  0.753  1.0
  Zr  Zr15  1  0.249  0.249  0.753  1.0
  O  O16  1  0.748  0.500  0.233  1.0
  O  O17  1  0.744  0.000  0.239  1.0
  O  O18  1  0.252  0.500  0.233  1.0
  O  O19  1  0.256  0.000  0.239  1.0
  O  O20  1  0.748  0.500  0.767  1.0
  O  O21  1  0.744  0.000  0.761  1.0
  O  O22  1  0.252  0.500  0.767  1.0
  O  O23  1  0.256  0.000  0.761  1.0
  O  O24  1  0.745  0.745  1.000  1.0
  O  O25  1  0.745  0.255  1.000  1.0
  O  O26  1  0.255  0.745  0.000  1.0
  O  O27  1  0.255  0.255  0.000  1.0
  O  O28  1  0.757  0.757  0.500  1.0
  O  O29  1  0.757  0.243  0.500  1.0
  O  O30  1  0.243  0.757  0.500  1.0
  O  O31  1  0.243  0.243  0.500  1.0
  O  O32  1  0.000  0.744  0.239  1.0
  O  O33  1  0.000  0.256  0.239  1.0
  O  O34  1  0.500  0.748  0.233  1.0
  O  O35  1  0.500  0.252  0.233  1.0
  O  O36  1  1.000  0.744  0.761  1.0
  O  O37  1  1.000  0.256  0.761  1.0
  O  O38  1  0.500  0.748  0.767  1.0
  O  O39  1  0.500  0.252  0.767  1.0
[/CIF]
.