Materials Data on CsU2(AsO9)2 by Materials Project
CsU2(AsO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.83 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 1.82–2.28 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 1.82–2.30 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 38–40°. 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 UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eighteen 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 single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one U atom. 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 2-coordinate geometry to one Cs, 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 2-coordinate geometry to one Cs, 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 bent 150 degrees geometry to one U and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.22 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom.