Materials Data on UTa2O7 by Materials Project

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

DOI:https://doi.org/10.17188/1282797· OSTI ID:1282797

UTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U4+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of U–O bond distances ranging from 2.08–2.66 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent UO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent U4+ 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: 1282797
• Report Number(s): mp-675679
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Ta-U
UTa2O7
crystal structure