DOI: 10.17188/1710942
title: Materials Data on Th4P5O23 by Materials Project

description: Th4P5O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to seven O atoms to form distorted ThO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.24–2.63 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Th–O bond distances ranging from 2.24–2.45 Å. In the third Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.73 Å. In the fourth 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 2.32–2.85 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ThO7 pentagonal bipyramid and an edgeedge with one ThO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.56 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 1.52–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ThO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ThO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.70 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Th and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the ninth O site, O is bonded in a linear geometry to one Th and one P atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Th and one O atom. The O–O bond length is 1.48 Å. In the eleventh O site, O is bonded in a distorted 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 distorted single-bond geometry to two Th and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Th, one P, and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Th and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Th and one O atom. The O–O bond length is 1.35 Å. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Th and one O atom.