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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KRuF6 by Materials Project

KRuF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent RuF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are six shorter (2.93 Å) and six longer (3.07 Å) K–F bond lengths. Ru5+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All Ru–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3RuF6 by Materials Project

K3RuF6 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 RuF6 octahedra. All K–F bond lengths are 3.20 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.49 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 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 Ru–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Ru3+ atom.

36 MATERIALS SCIENCE↗