DOI: 10.17188/1291584
title: Materials Data on LiAgF3 by Materials Project

description: LiAgF3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the third Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms.