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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2U2O7 by Materials Project

Rb2U2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent UO6 octahedra and edges with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rb–O bond distances ranging from 2.83–2.96 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five equivalent UO6 octahedra, corners with six equivalent RbO6 octahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of U–O bond distances ranging from 1.89–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2O7 by Materials Project

Rb2U2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Rb–O bond distances ranging from 2.79–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Rb–O bond distances ranging from 2.79–2.98 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.71 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. There are seven 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 bent 150 degrees geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2O7 by Materials Project

Rb2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four equivalent UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Rb–O bond distances ranging from 2.81–2.89 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Rb–O bond distances ranging from 2.91–2.94 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.56 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of U–O bond distances ranging from 1.91–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms.

36 MATERIALS SCIENCE↗