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DOE OSTI2020

Materials Data on K2SiF6 by Materials Project

K2SiF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent SiF6 octahedra, faces with eight KF12 cuboctahedra, and faces with three equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of K–F bond distances ranging from 2.91–3.14 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent SiF6 octahedra. There are a spread of K–F bond distances ranging from 2.84–2.96 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with three equivalent KF12 cuboctahedra and faces with seven KF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four K1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3SiF7 by Materials Project

K3SiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.94 Å. In the second K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with four equivalent SiF6 octahedra and corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are two shorter (2.81 Å) and four longer (2.96 Å) K–F bond lengths. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Si4+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four K1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2SiF6 by Materials Project

K2SiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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, and faces with four equivalent SiF6 octahedra. All K–F bond lengths are 2.94 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗