NaFeBO3 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing FeO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Fe(1), one Fe(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Fe(1), one Fe(2), and one B(1) atom.
NaFeBO3 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Both Na(1)-O(1) bond lengths are 2.56 Å. There is one shorter (2.58 Å) and two longer (2.64 Å) Na(1)-O(2) bond lengths. There is one shorter (2.59 Å) and two longer (2.64 Å) Na(1)-O(3) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing FeO6 octahedra. Both Fe(1)-O(1) bond lengths are 2.10 Å. Both Fe(1)-O(2) bond lengths are 2.22 Å. Both Fe(1)-O(3) bond lengths are 2.18 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing FeO6 octahedra. Both Fe(2)-O(1) bond lengths are 2.10 Å. Both Fe(2)-O(2) bond lengths are 2.18 Å. Both Fe(2)-O(3) bond lengths are 2.22 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.38 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Fe(1), one Fe(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Fe(1), one Fe(2), and one B(1) atom.