Materials Data on K2Th(NO3)6 by Materials Project

Abstract

K2Th(NO3)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.60 Å) and six longer (2.61 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Th–O bond distances ranging from 2.56–2.62 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.