Materials Data on Th(PO3)4 by Materials Project

Abstract

Th(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.50 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.