Materials Data on ThSe2O7 by Materials Project

Abstract

ThSe2O7 crystallizes in the monoclinic P2_1/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 2.35–2.65 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se5+ atom.