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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3ScF6 by Materials Project

Rb3ScF6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.93 Å) and four longer (3.28 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.69 Å) and four longer (2.75 Å) Rb–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. All Sc–F bond lengths are 2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five Rb1+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on RbSc3F10 by Materials Project

RbSc3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.02–3.52 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra and corners with four ScF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. In the third Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3ScF6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on RbScF4 by Materials Project

RbScF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.19 Å. Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (1.99 Å) and four longer (2.07 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Sc3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗