Materials Data on LiAg2F4 by Materials Project

Abstract

LiAg2F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–F bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.66 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.16–2.67 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms.