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. Both Li–O bond lengths are 2.12 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. Both Li–O bond lengths are 2.10 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–I bond lengths. 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.