Materials Data on UP2O13 by Materials Project

Abstract

(U(PO5)2)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four water molecules; and two U(PO5)2 ribbons oriented in the (1, 0, 1) direction. In each U(PO5)2 ribbon, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.