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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2UAs2O9 by Materials Project

Cs2UAs2O9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.60 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.30 Å) U–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of As–O bond distances ranging from 1.66–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗