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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2ThF6 by Materials Project

Rb2ThF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.81 Å) and six longer (3.03 Å) Rb–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.30 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 Rb1+ and two equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing FRb2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTh3F13 by Materials Project

RbTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.43 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.51 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.31–2.51 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Th4+ atoms to form distorted corner-sharing FRb2Th2 tetrahedra. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTh3F13 by Materials Project

RbTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.18 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.52 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.24–2.71 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Th4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Th4+ atoms.

36 MATERIALS SCIENCE↗