Materials Data on BaU2(AsO11)2 by Materials Project
BaU2(AsO11)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.34 Å. 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 1.81–2.27 Å. 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 37–44°. All As–O bond lengths are 1.72 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. 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 single-bond geometry to one O 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 single-bond geometry to one U atom.