BaNdZr2O6 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Nd2Zr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms.
BaNdZr2O6 crystallizes in the orthorhombic Cmmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 2.93 Å. All Ba(1)-O(3) bond lengths are 2.70 Å. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Nd(1)-O(1) bond lengths are 2.93 Å. All Nd(1)-O(2) bond lengths are 2.60 Å. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. Both Zr(1)-O(1) bond lengths are 2.14 Å. Both Zr(1)-O(2) bond lengths are 2.17 Å. Both Zr(1)-O(3) bond lengths are 2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Nd2Zr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms.