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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3YbF6 by Materials Project

K3YbF6 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 YbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of K–F bond distances ranging from 2.60–2.64 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.36 Å. Yb3+ is bonded to six F1- atoms to form YbF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Yb–F bond distances ranging from 2.20–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three K1+ and one Yb3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Yb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3YbF6 by Materials Project

K3YbF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share corners with four equivalent KF8 hexagonal bipyramids, edges with six equivalent KF8 hexagonal bipyramids, and edges with four equivalent YbF6 octahedra. There are four shorter (2.64 Å) and four longer (3.32 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.50 Å. Yb3+ is bonded to six F1- atoms to form YbF6 octahedra that share edges with eight equivalent KF8 hexagonal bipyramids. There are four shorter (2.15 Å) and two longer (2.24 Å) Yb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five K1+ and one Yb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3YbF6 by Materials Project

K3YbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent YbF6 octahedra. All K–F bond lengths are 3.29 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent YbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.48 Å. Yb3+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Yb3+ atom.

36 MATERIALS SCIENCE↗