Materials Data on CeH16N7O19 by Materials Project

Abstract

CeN5H4O17(NH4)2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, eight water molecules, and four CeN5H4O17 clusters. In each CeN5H4O17 cluster, Ce3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.56–2.73 Å. There are five inequivalent N+2.71+ sites. In the first N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the fifth N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two 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 0.99 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. 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 distorted water-like geometry to one Ce3+ and one N+2.71+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one N+2.71+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom.