Materials Data on Th2P3O13 by Materials Project

Abstract

Th2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.96 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.28–2.70 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the fifth O site, O is bonded in a linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Th and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom.