Materials Data on LuH2ClO2 by Materials Project

Abstract

LuH2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LuH2O2Cl sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are three shorter (2.28 Å) and three longer (2.36 Å) Lu–O bond lengths. Both Lu–Cl bond lengths are 2.81 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms.