Materials Data on Rb8U9O31 by Materials Project
Rb8U9O31 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four 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 equivalent UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Rb–O bond distances ranging from 2.77–2.92 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with three UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with five RbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Rb–O bond distances ranging from 2.77–3.07 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with three RbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rb–O bond distances ranging from 2.78–3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.14 Å. There are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three RbO6 octahedra, corners with three UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of U–O bond distances ranging from 1.87–2.31 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with six RbO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of U–O bond distances ranging from 1.86–2.60 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with four UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of U–O bond distances ranging from 1.85–2.31 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two UO6 octahedra, corners with six RbO6 octahedra, corners with two UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of U–O bond distances ranging from 1.89–2.26 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with five RbO6 octahedra, edges with three UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of U–O bond distances ranging from 1.85–2.56 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. 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 distorted single-bond geometry to three Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283829
- Report Number(s):
- mp-683981
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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