Materials Data on Li4CrH8SO7 by Materials Project

Abstract

Li4CrH8O7S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Li4CrH8O7 framework. In the Li4CrH8O7 framework, there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.13 Å. There are a spread of Li–O bond distances ranging from 1.99–2.42 Å. Cr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a 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 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Cr4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cr4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cr4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Li1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Cr4+, and one H1+ atom.