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DOE OSTI2020

Materials Data on KAgF3 by Materials Project

KAgF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent AgF6 octahedra. There are eight shorter (3.11 Å) and four longer (3.12 Å) K–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KAgF4 by Materials Project

KAgF4 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 2.76 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Ag–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2AgF4 by Materials Project

K2AgF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with two equivalent AgF6 octahedra, corners with six equivalent KF7 pentagonal bipyramids, edges with four equivalent AgF6 octahedra, edges with three equivalent KF7 pentagonal bipyramids, and faces with two equivalent KF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of K–F bond distances ranging from 2.64–2.93 Å. Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with four equivalent KF7 pentagonal bipyramids, edges with two equivalent AgF6 octahedra, and edges with eight equivalent KF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.14–2.83 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗