Materials Data on Th2HN3 by Materials Project
Th2N2(NH) crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.41–2.73 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent H1+ atoms. There are one shorter (2.31 Å) and three longer (2.37 Å) Th–N bond lengths. All Th–H bond lengths are 2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Th4+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to three equivalent Th4+ and one N3- atom.