NaBaLaFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) 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 faces with four equivalent La(1)O6 octahedra and faces with four equivalent Fe(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. 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 La(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom.
NaBaLaFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. All Na(1)-O(2) bond lengths are 2.71 Å. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) and four equivalent O(3) atoms. All Na(2)-O(2) bond lengths are 3.03 Å. All Na(2)-O(3) bond lengths are 2.68 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 faces with four equivalent La(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 2.94 Å. All Ba(1)-O(3) bond lengths are 2.98 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. All Ba(2)-O(1) bond lengths are 2.71 Å. All Ba(2)-O(2) bond lengths are 3.24 Å. All Ba(2)-O(3) bond lengths are 2.99 Å. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. Both La(1)-O(1) bond lengths are 2.33 Å. Both La(1)-O(2) bond lengths are 2.36 Å. Both La(1)-O(3) bond lengths are 2.36 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 La(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. 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 1.89 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom.