Materials Data on ThMg(N3O13)2 by Materials Project

Abstract

MgO8Th(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgO8 clusters and two Th(NO3)6 clusters. In each MgO8 cluster, Mg is bonded in a distorted octahedral geometry to six O atoms. There are two shorter (2.08 Å) and four longer (2.16 Å) Mg–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. Both O–O bond lengths are 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in an L-shaped geometry to one Mg and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Mg and one O atom. In each Th(NO3)6 cluster, Th is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.56–2.64 Å. There are three inequivalent N sites. In the first 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 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third 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 1.23–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom.