Materials Data on UO3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283940· OSTI ID:1283940

UO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO8 hexagonal bipyramid and corners with five UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–O bond distances ranging from 2.06–2.10 Å. In the second U6+ site, U6+ is bonded to eight O2- atoms to form UO8 hexagonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids, a cornercorner with one UO6 octahedra, and edges with two equivalent UO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of U–O bond distances ranging from 2.10–2.39 Å. In the third U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.94–2.72 Å. In the fourth U6+ site, U6+ is bonded to five O2- atoms to form distorted UO5 trigonal bipyramids that share a cornercorner with one UO6 octahedra and corners with four equivalent UO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.06–2.21 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five UO6 octahedra and a cornercorner with one UO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–O bond distances ranging from 2.06–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one O2- atom. The O–O bond length is 1.48 Å. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent U6+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1283940
• Report Number(s): mp-684639
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-U
UO3
crystal structure