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DOE OSTI2020

Materials Data on RbUAsO9 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb4U3(AsO8)2 by Materials Project

Rb4U3(AsO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.79 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.68 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.85–2.45 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two U6+, and one As5+ atom.

36 MATERIALS SCIENCE↗