Materials Data on SrU2Cr2O22 by Materials Project

Abstract

(SrU2Cr2O15)2(O2)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one SrU2Cr2O15 framework. In the SrU2Cr2O15 framework, Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.92 Å) Cr–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one U, and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cr atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a distorted linear geometry to one Sr and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sr and one U 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 water-like geometry to two equivalent U atoms. In the tenth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom.