Materials Data on NdH2ClO2 by Materials Project

Abstract

NdH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.51 Å. There are two shorter (3.02 Å) and one longer (3.16 Å) Nd–Cl 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.