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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaTh2F9 by Materials Project

NaTh2F9 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are two shorter (2.31 Å) and four longer (2.50 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.26–2.52 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ThF6 by Materials Project

Na2ThF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.35 Å) and three longer (2.47 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.28 Å) and six longer (2.47 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ThF6 by Materials Project

Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c 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 F1- atoms. There are a spread of Na–F bond distances ranging from 2.47–2.53 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.55 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.45 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Th4+ atoms to form a mixture of edge and corner-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Th4+ atom to form a mixture of edge and corner-sharing FNa3Th tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Th4+ atom to form a mixture of edge and corner-sharing FNa3Th tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTh3F13 by Materials Project

NaTh3F13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to four F1- atoms to form distorted corner-sharing NaF4 trigonal pyramids. There are one shorter (2.02 Å) and three longer (2.56 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.64 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ThF6 by Materials Project

Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm 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 2.42–2.53 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Na1+ and one Th4+ atom to form a mixture of corner and edge-sharing FNa3Th tetrahedra.

36 MATERIALS SCIENCE↗