Materials Data on Li3SbH18S4O9 by Materials Project

Abstract

Li3SbH18S4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Li–S bond lengths are 3.03 Å. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.23 Å) Li–O bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) Sb–S bond lengths. There are six inequivalent H1+ sites. In the first 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 second 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 third 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 fourth 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 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.