Materials Data on YH18C3S3(O2F)9 by Materials Project

Abstract

Y(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Y(H2O)9 clusters. In each Y(H2O)9 cluster, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.38 Å) and three longer (2.58 Å) Y–O bond lengths. There are three 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. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Y3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.