NaBaNdFeO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom.
NaBaNdFeO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Na(1)-O(2) bond lengths are 2.99 Å. All Na(1)-O(3) bond lengths are 2.82 Å. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Na(2)-O(1) bond lengths are 2.81 Å. All Na(2)-O(3) bond lengths are 2.98 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.96 Å. All Ba(1)-O(2) bond lengths are 2.96 Å. All Ba(1)-O(3) bond lengths are 2.95 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 2.97 Å. All Ba(2)-O(2) bond lengths are 2.81 Å. All Ba(2)-O(3) bond lengths are 3.10 Å. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Nd(1)-O(1) bond lengths are 2.32 Å. Both Nd(1)-O(2) bond lengths are 2.30 Å. Both Nd(1)-O(3) bond lengths are 2.31 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Fe(1)-O(1) bond lengths are 1.88 Å. Both Fe(1)-O(2) bond lengths are 1.88 Å. Both Fe(1)-O(3) bond lengths are 1.88 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom.