Materials Data on Na5H4BrO4 by Materials Project

Abstract

Na5H4O4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+, four O2-, and two equivalent Br1- atoms to form distorted corner-sharing NaH2Br2O4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Na–H bond lengths are 2.57 Å. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.17 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are one shorter (3.05 Å) and one longer (3.13 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are one shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. Both Na–Br bond lengths are 3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.40 Å) and one longer (2.70 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. Both Na–Br bond lengths are 3.20 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.46 Å. There are one shorter (3.23 Å) and one longer (3.35 Å) Na–Br bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) Na–Br bond lengths. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. Br1- is bonded in a 10-coordinate geometry to ten Na1+ atoms.