Materials Data on CeH14Cl3O7 by Materials Project

Abstract

CeCl3(H2O)7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one CeH14O7Cl2 cluster. In the CeH14O7Cl2 cluster, Ce3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.52–2.61 Å. There are one shorter (2.91 Å) and one longer (2.92 Å) Ce–Cl bond lengths. There are fourteen 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 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 1.00 Å. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.