Materials Data on Th2BPO8 by Materials Project

Abstract

Th2BPO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.80 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.84 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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 single-bond geometry to two Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom.