BaNdZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Ba(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(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the second Nd site, Nd(2) is bonded to twelve equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms 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 Nd(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), two equivalent Ba(2), one Nd(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Nd(2), two equivalent Nd(1), and two equivalent Zr(1) atoms.
BaNdZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.10 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Ba(2)-O(2) bond lengths are 3.10 Å. All Ba(2)-O(1) bond lengths are 2.98 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Nd(1)-O(1) bond lengths are 2.85 Å. All Nd(1)-O(2) bond lengths are 2.98 Å. In the second Nd site, Nd(2) is bonded to twelve equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Nd(2)-O(2) bond lengths are 2.86 Å. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms 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 Nd(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Zr(1)-O(1) bond lengths are 2.13 Å. All Zr(1)-O(2) bond lengths are 2.09 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), two equivalent Ba(2), one Nd(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Nd(2), two equivalent Nd(1), and two equivalent Zr(1) atoms.