Materials Data on LiH2IO by Materials Project

Abstract

LiH2OI crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiH2OI sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.