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DOE OSTI2020

Materials Data on KAuF6 by Materials Project

KAuF6 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 AuF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent AuF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are six shorter (2.98 Å) and six longer (3.00 Å) K–F bond lengths. Au5+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All Au–F bond lengths are 1.95 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Au5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAuF4 by Materials Project

KAuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.77 Å. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAuF3 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 OSTI2020

Materials Data on K3AuF6 by Materials Project

K3AuF6 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 AuF6 octahedra. All K–F bond lengths are 3.28 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 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 Au–F bond lengths are 2.14 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗