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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2Ta6O19 by Materials Project

U2Ta6O19 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U4+ is bonded to six equivalent O2- atoms to form distorted edge-sharing UO6 octahedra. All U–O bond lengths are 2.26 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTa2O8 by Materials Project

UTa2O8 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. U6+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All U–O bond lengths are 2.12 Å. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (1.97 Å) and six longer (2.18 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one U6+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTa2O7 by Materials Project

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.

36 MATERIALS SCIENCE↗