Materials Data on LiAgF4 by Materials Project

Abstract

LiAgF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.27 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (1.98 Å) and two longer (2.49 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag3+ atoms.