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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3LuF6 by Materials Project

K3LuF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent LuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of K–F bond distances ranging from 2.60–2.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.31 Å. Lu3+ is bonded to six F1- atoms to form LuF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are four shorter (2.13 Å) and two longer (2.14 Å) Lu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuF5 by Materials Project

K2LuF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.89 Å. Lu3+ is bonded to seven F1- atoms to form distorted edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Lu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLu3F10 by Materials Project

KLu3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.72 Å) and twelve longer (3.16 Å) K–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.16 Å) and four longer (2.32 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing FKLu3 tetrahedra.

36 MATERIALS SCIENCE↗