Materials Data on NaBrO3 by Materials Project

Abstract

NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Na2O6Br framework. In the Na2O6Br framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.85 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. The O–O bond length is 1.33 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.56 Å) O–O bond length. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. The O–O bond length is 1.34 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. The O–O bond length is 1.45 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.80 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two O2- atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.