Materials Data on ThN3O14 by Materials Project

Abstract

ThN2O9NO3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four nitric acid molecules, and two ThN2O9 clusters. In each ThN2O9 cluster, Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.12–2.99 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Th atoms.