Materials Data on Th(SO8)2 by Materials Project

Abstract

Th(SO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and four Th(SO7)2 clusters. In each Th(SO7)2 cluster, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.24–2.94 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Th and one S atom. In the second 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 third O site, O is bonded in a water-like geometry to one Th and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a water-like geometry to one Th and one S atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Th and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Th and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Th and one O atom. In the fourteenth O site, O is bonded in a water-like geometry to one Th and one S atom.