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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2UF6 by Materials Project

Na2UF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.89 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.25 Å) and six longer (2.40 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing FNa2U2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four equivalent Na1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3UF7 by Materials Project

Na3UF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.77 Å. U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of U–F bond distances ranging from 2.20–2.32 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FNa3U trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one U4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UF6 by Materials Project

Na2UF6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.51 Å. U4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.21 Å) and four longer (2.40 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing FNa2U2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UF6 by Materials Project

Na2UF6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are three shorter (2.31 Å) and three longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.58 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.38 Å) and three longer (2.41 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.51–2.53 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.43 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U trigonal pyramids that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with four FNa2U2 tetrahedra, and edges with two equivalent FNa3U trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U tetrahedra that share corners with fourteen FNa2U2 tetrahedra, corners with three equivalent FNa3U trigonal pyramids, edges with three FNa2U2 tetrahedra, and edges with three equivalent FNa3U trigonal pyramids. In the third F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with five FNa2U2 tetrahedra, and an edgeedge with one FNa3U trigonal pyramid. In the fourth F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with eleven FNa2U2 tetrahedra, corners with six equivalent FNa3U trigonal pyramids, and edges with six FNa2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3UF8 by Materials Project

Na3UF8 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.44 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.44 Å. U5+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All U–F bond lengths are 2.21 Å. F1- is bonded to three Na1+ and one U5+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UF8 by Materials Project

Na2UF8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.43 Å. U6+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All U–F bond lengths are 2.14 Å. F1- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗