Materials Data on NaH9O5 by Materials Project

Abstract

Na2H12O7(H2O)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three water molecules and one Na2H12O7 sheet oriented in the (0, 0, 1) direction. In the Na2H12O7 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three H1+ and four O2- atoms. There are a spread of Na–H bond distances ranging from 2.23–2.53 Å. There are a spread of Na–O bond distances ranging from 2.29–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a 2-coordinate geometry to two Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.