DOI: 10.17188/1676232
title: Materials Data on Th4P6O23 by Materials Project

description: Th4(PO4)4P2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.25–2.53 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.52 Å. In the third Th4+ site, Th4+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.86 Å. In the fourth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.53 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate 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 distorted single-bond geometry to two Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom.