Materials Data on RbUAsO9 by Materials Project

Abstract

RbUAsO9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.40 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 equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.28 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.28 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 equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. All As–O bond lengths are 1.72 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one U, and one As atom. In the sixth O site, O is bonded in an L-shaped geometry to two equivalent Rb atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom.