DOI: 10.17188/1711168
title: Materials Data on U2(P2O7)3 by Materials Project

description: U2(P2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. In the second U6+ site, U6+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.17 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second 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 1.47–1.62 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the fifth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–2.34 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.47–1.67 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one O2- atom. The O–O bond length is 1.27 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom.