Materials Data on ThTe2MoO9 by Materials Project

Abstract

ThMoTe2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.93 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.72 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Mo6+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Te4+ atom.