Materials Data on NaBrO3 by Materials Project

Abstract

NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. There are four 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. In the third Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.