NaBaBO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom.
NaBaBO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. Both Na(1)-O(2) bond lengths are 2.42 Å. All Na(1)-O(1) bond lengths are 2.52 Å. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. Both Na(2)-O(2) bond lengths are 2.60 Å. All Na(2)-O(1) bond lengths are 2.39 Å. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There is one shorter (2.82 Å) and two longer (2.87 Å) Ba(1)-O(2) bond lengths. There are a spread of Ba(1)-O(1) bond distances ranging from 2.79-3.05 Å. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The B(1)-O(2) bond length is 1.40 Å. Both B(1)-O(1) bond lengths are 1.40 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom.