Materials Data on PrH10N(ClO4)2 by Materials Project

Abstract

PrH12(O3Cl)2PrN2H8(O5Cl)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two PrH12(O3Cl)2 clusters and two PrN2H8(O5Cl)2 clusters. In each PrH12(O3Cl)2 cluster, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. Both Pr–Cl bond lengths are 2.91 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 0.98 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 0.98 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 water-like geometry to one Pr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Pr3+ atom. In each PrN2H8(O5Cl)2 cluster, Pr3+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.51–2.86 Å. Both Pr–Cl bond lengths are 2.92 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are four 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 0.98 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. Cl1- is bonded in a 2-coordinate geometry to one Pr3+ atom.