Materials Data on Th3Se3O16 by Materials Project

Abstract

Th3Se3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Th–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four equivalent O atoms. All Se–O bond lengths are 1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Th atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom.