Materials Data on SrU2(AsO10)2 by Materials Project

Abstract

(SrU2As2O17)2(O2)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two trioxidane molecules and one SrU2As2O17 framework. In the SrU2As2O17 framework, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U 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 distorted bent 120 degrees geometry to one Sr and one U atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one U, and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Sr atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Sr and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Sr atom.