NdBa2TaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Nd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Ta(1) atom.
NdBa2TaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. There are a spread of Ba(1)-O(2) bond distances ranging from 2.74-3.42 Å. There are a spread of Ba(1)-O(1) bond distances ranging from 2.85-3.30 Å. Nd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. Both Nd(1)-O(2) bond lengths are 2.36 Å. All Nd(1)-O(1) bond lengths are 2.36 Å. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-19°. Both Ta(1)-O(2) bond lengths are 2.02 Å. All Ta(1)-O(1) bond lengths are 2.02 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Ta(1) atom.