Materials Data on YH12(ClO2)3 by Materials Project

Abstract

(YH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two YH12(O3Cl)2 clusters. In each YH12(O3Cl)2 cluster, Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.39 Å) Y–O bond lengths. Both Y–Cl bond lengths are 2.81 Å. 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Y3+ atom.