Materials Data on LaH16C2N11O17 by Materials Project

Abstract

LaN5H4O17(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four LaN5H4O17 clusters. In each LaN5H4O17 cluster, La3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.81 Å. There are three inequivalent N+0.64+ sites. In the first N+0.64+ site, N+0.64+ 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+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are two 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 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+0.64+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+0.64+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+0.64+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+0.64+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+0.64+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom.